Version2.1 2020-12-18T07:25:03Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 03-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](C(C)C)NC(=O)[C@H](C1CCN(CC1)C(=O)c2cccc(c2)OC)NC(=O)c3cccs3 C35748347 RHF 6-31G(d) (6D,7F) C[C@@H](C(C)C)NC(=O)[C@H](C1CCN(CC1)C(=O)c2cccc(c2)OC)NC(=O)c3cccs3 C01[X(C25H33N3O4S1)] 192 C1 565 COc1cccc(c1)C(=O)N1CCC(CC1)[C@@H](C(=O)N[C@H](C(C)C)C)NC(=O)c1cccs1 COc1cccc(c1)C(=O)N1CCC(CC1)[C@@H](C(=O)N[C@H](C(C)C)C)NC(=O)c1cccs1 COc1cccc(c1)C(=O)N2CCC(CC2)[C@H](NC(=O)c3sccc3)C(=O)N[C@@H](C)C(C)C InChIKey=ZOISQODZCHTMMM-JTSKRJEESA-N InChI=1S/C25H33N3O4S/c1-16(2)17(3)26-24(30)22(27-23(29)21-9-6-14-33-21)18-10-12-28(13-11-18)25(31)19-7-5-8-20(15-19)32-4/h5-9,14-18,22H,10-13H2,1-4H3,(H,26,30)(H,27,29)/t17-,22-/m0/s1 InChI=1/C25H33N3O4S/c1-16(2)17(3)26-24(30)22(27-23(29)21-9-6-14-33-21)18-10-12-28(13-11-18)25(31)19-7-5-8-20(15-19)32-4/h5-9,14-18,22H,10-13H2,1-4H3,(H,26,30)(H,27,29)/t17-,22-/m0/s1/f/h26-27H C[C@@H](C(C)C)NC(=O)[C@H](C1CCN(CC1)C(=O)c2cccc(c2)OC)NC(=O)c3cccs3 C01[X(C25H33N3O4S1)] 192 C01 565 COc1cccc(c1)C(=O)N1CCC(CC1)[C@@H](C(=O)N[C@H](C(C)C)C)NC(=O)c1cccs1 CO[C]1[CH][CH][CH][C]([CH]1)C(=O)N1CC[C@H](CC1)[C@@H](C(=O)N[C@H](C(C)C)C)NC(=O)C1=[CH][CH]=[CH]S1 CO[C]1[CH][CH][CH][C]([CH]1)C(=O)N2CCC(CC2)[C@H](NC(=O)c3sccc3)C(=O)N[C@@H](C)C(C)C InChIKey=ZOISQODZCHTMMM-JTSKRJEESA-N InChI=1S/C25H33N3O4S/c1-16(2)17(3)26-24(30)22(27-23(29)21-9-6-14-33-21)18-10-12-28(13-11-18)25(31)19-7-5-8-20(15-19)32-4/h5-9,14-18,22H,10-13H2,1-4H3,(H,26,30)(H,27,29)/t17-,22-/m0/s1 InChI=1/C25H33N3O4S/c1-16(2)17(3)26-24(30)22(27-23(29)21-9-6-14-33-21)18-10-12-28(13-11-18)25(31)19-7-5-8-20(15-19)32-4/h5-9,14-18,22H,10-13H2,1-4H3,(H,26,30)(H,27,29)/t17-,22-/m0/s1/f/h26-27H 3557.7945014508 -1826.2724031 1-A 22194.1300 126 439 565 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5535.38 5580.06 0.597295 0.628706 0.629650 0.528483 -1825.675109 -1825.643697 -1825.642753 -1825.743920 3.393158D-04 MUNgauss RevisionA2.0 retrievium 18-Dec-2020 DUDE C[C@@H](C(C)C)NC(=O)[C@H](C1CCN(CC1)C(=O)c2cccc(c2)OC)NC(=O)c3cccs3 C35748347 RHF 6-31G(d) (6D,10F) C1 471.219179 |X|Y|Z| 81.845123 118.745043 37.351451 71.335426 21 6 7 16 18 2 1 |36.858105| |12.464976|36.858105| |8.929194|17.614595|0.500000| |7.344864|12.336051|0.248393|36.858105| |5.992654|7.484592|0.197329|12.431355|36.858105| |6.113908|7.398893|0.152292|12.437739|7.549400|36.858105| |7.858366|13.032822|0.259032|7.669398|4.976383|6.175866|53.358707| |5.223027|7.713110|0.206362|5.831574|4.188430|4.722129|19.277754|36.858105| |4.566580|6.766076|0.212954|5.589164|4.311853|4.244153|11.549694|15.809162|73.516695| |3.987592|4.975903|0.130684|4.158398|3.189077|3.797710|10.647160|12.444587|14.182652|36.858105| |4.100499|4.732519|0.122059|3.813176|2.979233|3.584793|9.985642|8.880665|10.704106|17.610828|0.500000| 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|1.582459|1.701532|0.045059|1.704642|1.509469|1.784328|2.617530|2.037649|3.407095|2.354705|0.063911|2.785889|3.399694|4.331256|5.904205|3.287618|2.807711|5.015594|7.301764|7.916239|6.843520|7.949329|13.756097|36.858105| |1.757503|1.917160|0.050483|1.933931|1.689342|2.032435|2.984304|2.342345|3.894273|2.737463|0.073036|3.385429|4.202077|5.903953|8.549601|4.317663|3.485501|7.556117|9.772655|13.793812|7.925900|6.906635|7.930732|13.680230|36.858105| |1.520278|1.615050|0.042558|1.623709|1.445559|1.719961|2.460774|1.881527|3.133862|2.141138|0.058798|2.509649|2.992248|3.761726|4.981426|2.906866|2.493749|3.937282|5.909399|5.294501|4.612895|5.198659|7.865474|14.119021|8.212464|73.516695| |1.380177|1.453045|0.038492|1.454974|1.309332|1.532993|2.192460|1.669739|2.798110|1.880656|0.052021|2.144875|2.511017|2.993198|3.949572|2.400885|2.120969|3.110684|4.864932|3.985383|3.788371|4.513184|6.725618|8.015278|5.264585|24.208078|36.858105| |3.249765|3.931918|0.110653|3.385529|2.765845|3.038860|7.198589|7.922854|12.729215|13.177154|0.258230|7.614023|6.218367|4.263698|5.459065|4.272325|6.225763|3.568977|6.081789|3.058356|2.922366|2.495420|2.262959|2.321185|2.662811|3.692014|1.841462|53.358707| |2.857885|3.254534|0.091787|2.799326|2.364337|2.568545|5.656279|5.381277|8.784876|7.793540|0.212039|5.517340|5.456325|3.847172|4.760530|3.489457|4.529210|3.228484|5.437970|2.923402|2.884825|2.522125|2.279663|2.294892|2.567087|3.648474|1.842625|19.143795|36.858105| |2.831364|3.100196|0.085374|2.647896|2.238068|2.493060|5.397010|4.734619|7.343059|6.850572|0.224639|5.179303|5.593551|3.907980|4.575405|3.249468|4.006327|3.064143|5.021384|2.866946|2.810721|2.511025|2.311537|2.337683|2.583552|3.753447|1.902498|11.525097|15.824796|73.516695| |2.438010|2.745398|0.079373|2.420148|2.115904|2.206340|4.470578|4.100849|7.311518|5.046858|0.133834|4.029609|4.038740|3.143484|4.074272|2.972707|3.684207|2.908349|5.064078|2.685158|2.757357|2.441159|2.170083|2.131844|2.339264|3.376789|1.729699|10.723071|12.803894|14.469869|36.858105| |2.180468|2.379337|0.068626|2.104937|1.874925|1.941535|3.768791|3.273418|5.785660|3.869053|0.108136|3.230793|3.345762|2.713425|3.482887|2.496235|2.951775|2.519941|4.370409|2.408924|2.516968|2.298720|2.057706|1.994961|2.137709|3.185690|1.656949|7.063642|7.617341|11.873907|14.112648|36.858105| |1.937183|2.111080|0.061450|1.903255|1.728240|1.751606|3.244680|2.780757|5.071246|3.130489|0.085480|2.713195|2.775969|2.350150|3.102585|2.236117|2.588961|2.296318|4.071423|2.207550|2.347372|2.165546|1.926172|1.845068|1.957253|2.949069|1.548183|5.491754|5.092193|7.955088|8.214056|13.321262|36.858105| 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|17.591407|8.784258|0.210976|6.729875|6.667717|5.579913|7.677740|4.207001|6.964835|3.301624|0.092853|2.951139|2.460758|2.205183|2.874904|2.376239|2.707000|1.864136|3.220252|1.674563|1.554724|1.420623|1.382710|1.463458|1.615307|2.509222|1.288601|3.815553|2.497228|4.372922|2.188221|1.979170|1.786731|1.799204|14.622891|0.302092|0.500000| |17.563335|8.834259|0.217419|5.416947|4.643709|4.617211|9.733420|5.111224|7.914846|4.034615|0.119678|3.367025|2.810046|2.419828|3.070458|2.491939|2.919950|1.980908|3.383227|1.789033|1.668363|1.523262|1.476748|1.556494|1.716921|2.653163|1.361189|4.566840|3.026356|5.398089|2.576177|2.325073|2.048319|2.029275|16.557034|0.301354|0.302019|0.500000| |5.488262|9.035954|0.219410|17.543461|8.972436|8.935774|9.963811|6.499626|11.909860|4.522521|0.109307|4.399414|3.256807|2.951397|4.133035|3.833515|4.637163|2.610237|4.628932|2.196000|1.992783|1.755295|1.678647|1.793578|2.055028|3.007385|1.507484|5.068652|2.983002|4.895450|2.587163|2.212674|2.007262|2.107562|18.277656|0.138103|0.138913|0.124315|0.500000| |6.425237|6.596140|0.168804|8.715128|17.543164|6.843398|6.073514|3.664715|6.496923|2.890019|0.077097|2.743636|2.270958|2.110071|2.861397|2.436041|2.703981|1.868377|3.287322|1.654758|1.528121|1.388987|1.350752|1.434827|1.593285|2.460563|1.260029|3.416895|2.193745|3.751427|1.966280|1.765930|1.627488|1.674130|13.691262|0.157453|0.225792|0.135299|0.173684|0.500000| 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|3.875180|4.687603|0.111953|4.459802|3.285665|4.715056|9.213420|7.063935|9.269396|8.941890|0.216578|17.465314|8.938597|6.884806|7.921510|6.930195|8.918817|4.198467|6.585946|3.438962|2.932133|2.505148|2.409130|2.662274|3.211309|4.374442|2.104731|7.635145|4.403635|7.720130|3.352489|2.796443|2.383490|2.411723|21.303689|0.113147|0.089959|0.101407|0.133090|0.083283|0.085241|0.084622|0.111339|0.171495|0.115967|0.209117|0.500000| |2.895305|3.187349|0.081366|2.909605|2.361383|2.987256|5.711220|4.578998|6.619308|6.863880|0.212003|8.790782|17.541720|8.861596|7.637827|4.919889|5.506319|4.397617|6.461817|4.036948|3.521728|3.052744|2.933667|3.201146|3.782258|5.146754|2.469312|7.600259|5.349442|10.886178|3.892748|3.340973|2.725972|2.639969|22.559786|0.083830|0.069222|0.080984|0.084163|0.061817|0.061662|0.062887|0.076230|0.098205|0.075879|0.130711|0.215675|0.500000| |2.587241|2.950854|0.078129|2.753053|2.272862|2.724892|5.141013|4.513936|7.008272|6.860481|0.174638|8.833122|17.560305|8.890217|9.401766|5.738159|6.800929|5.811583|8.515117|5.032817|4.516645|3.643852|3.275827|3.448487|4.189574|5.243560|2.502782|9.467722|6.495825|11.349226|4.831816|3.901633|3.190735|3.181573|28.663221|0.072482|0.063093|0.072090|0.082651|0.058456|0.060057|0.061630|0.068323|0.086776|0.070893|0.108461|0.174458|0.303483|0.500000| |2.597067|2.877725|0.072174|2.872119|2.344453|3.156022|4.796824|3.649278|5.573258|4.494339|0.121209|6.754832|8.817537|17.520224|12.514383|7.058195|5.730366|5.822583|7.862721|5.077631|3.852877|3.276756|3.302321|3.965825|5.199513|6.503277|2.922369|5.107206|3.378155|6.194487|2.773052|2.430303|2.118678|2.121905|17.863530|0.076849|0.063815|0.069316|0.084079|0.061143|0.063309|0.060884|0.079359|0.106080|0.084132|0.106681|0.202583|0.214736|0.173895|0.500000| |2.224434|2.446215|0.063334|2.392671|2.012495|2.516969|4.023219|3.190490|5.037091|4.062586|0.110331|5.500879|8.862878|17.692421|12.404623|5.669214|4.900488|7.226155|8.891523|7.524066|5.449758|4.498516|4.463059|5.375904|7.414696|8.024715|3.494820|5.105380|3.581915|6.630939|3.010828|2.669152|2.322791|2.308185|19.199002|0.064373|0.055275|0.060747|0.070393|0.052585|0.054327|0.053422|0.064156|0.080875|0.067332|0.087348|0.141074|0.213394|0.217058|0.303565|0.500000| |2.792820|3.307258|0.082946|3.599819|2.875201|3.967789|5.321842|4.136094|6.635250|4.508346|0.109134|6.850540|5.813244|7.113495|12.562643|17.510621|8.841151|5.930562|9.346227|4.284557|3.380018|2.795064|2.704359|3.102468|3.995481|5.053773|2.352472|5.133930|3.131554|5.319621|2.656391|2.270873|2.034771|2.114601|18.337004|0.080691|0.069570|0.071780|0.112653|0.072134|0.079982|0.073709|0.093031|0.132835|0.111780|0.109475|0.206260|0.130084|0.133428|0.212885|0.144786|0.500000| |2.418582|2.884148|0.075704|3.118502|2.607427|3.201119|4.510294|3.720902|6.430551|4.029829|0.094997|5.506878|4.918052|5.690614|12.526608|17.693609|8.819761|7.657513|14.661842|4.808050|3.869742|3.060007|2.837033|3.151061|4.078895|4.941615|2.316982|5.091140|3.105696|5.077029|2.754863|2.333523|2.136950|2.279465|20.065290|0.067768|0.061365|0.063129|0.100414|0.064726|0.073427|0.068969|0.076106|0.099707|0.091413|0.089117|0.141466|0.108151|0.128290|0.144690|0.127549|0.301909|0.500000| |2.774207|3.426371|0.092742|3.402156|2.771420|3.215659|5.783535|5.545280|9.707020|6.758022|0.139751|8.816387|6.804995|5.727045|9.419437|8.898429|17.555717|5.954949|10.765999|4.235431|3.782014|2.992160|2.669199|2.813090|3.454170|4.357189|2.101067|9.450147|5.006903|7.460204|4.222533|3.282674|2.899095|3.145849|30.731323|0.075376|0.068616|0.074516|0.111015|0.068238|0.074573|0.075794|0.076663|0.099976|0.085994|0.110349|0.174103|0.139175|0.199347|0.132411|0.128401|0.174036|0.215496|0.500000| |3.380279|4.464694|0.116505|4.758023|3.617228|4.452872|7.513946|6.944714|11.967743|6.711423|0.138725|8.762224|5.501216|4.892693|7.632967|8.878250|17.550695|4.488314|7.993784|3.371320|2.951951|2.450129|2.276270|2.451045|2.965546|3.943742|1.914467|7.595450|4.046101|6.331726|3.383437|2.738150|2.439327|2.608127|24.208638|0.091750|0.082920|0.086993|0.168334|0.086014|0.097633|0.096223|0.099750|0.140668|0.119264|0.136482|0.214571|0.122991|0.139068|0.128350|0.107785|0.214499|0.212595|0.302845|0.500000| |1.704312|1.897570|0.051625|1.880730|1.661914|1.875078|2.954678|2.448299|4.249280|2.887539|0.074477|3.318789|3.935215|4.319336|6.744781|3.911490|3.616852|7.144557|12.545597|8.907116|17.752105|8.906233|5.623257|4.939788|5.648684|6.510449|3.131601|4.249826|3.080637|5.196025|3.021651|2.730232|2.577637|2.697868|21.810680|0.047464|0.043644|0.046903|0.056647|0.042986|0.045578|0.045513|0.047796|0.056720|0.051426|0.060251|0.080719|0.094713|0.127734|0.097971|0.131011|0.091346|0.109118|0.113784|0.085239|0.500000| |1.449594|1.569899|0.042634|1.548050|1.390204|1.560492|2.402900|1.928370|3.320623|2.228696|0.059840|2.475792|2.934249|3.224032|4.552059|2.734612|2.544277|4.127970|6.897362|5.657726|8.951676|17.716913|8.940201|5.660320|4.969431|7.453208|3.911582|3.209620|2.418703|4.267035|2.399959|2.298164|2.201862|2.222615|16.779391|0.040668|0.037422|0.040159|0.045636|0.036518|0.038116|0.038017|0.040568|0.046864|0.042780|0.049690|0.062871|0.076065|0.090614|0.078112|0.102810|0.068382|0.075169|0.075836|0.062297|0.214549|0.500000| |1.387510|1.479122|0.039670|1.467164|1.319312|1.511284|2.249573|1.756743|2.978021|2.009075|0.054978|2.262884|2.691660|3.102546|4.200660|2.510240|2.268725|3.557868|5.658712|4.947991|5.645916|8.931862|17.761029|8.874550|5.630783|12.470470|7.444968|2.775612|2.073737|3.760387|1.993668|1.919093|1.811041|1.799648|13.594697|0.039462|0.035894|0.038285|0.042694|0.034987|0.036262|0.035705|0.039691|0.045584|0.041559|0.047222|0.059535|0.072014|0.078512|0.078957|0.101932|0.065455|0.067982|0.064714|0.056130|0.124140|0.217015|0.500000| |1.834406|1.997562|0.052051|2.035772|1.768552|2.179204|3.104460|2.398737|3.951436|2.772962|0.074129|3.505271|4.257547|6.355368|9.097934|4.644078|3.592516|6.920867|9.034978|8.881384|5.627211|4.971470|5.662905|8.968023|17.738988|13.550357|4.887960|3.564129|2.484215|4.461881|2.230176|2.029107|1.849751|1.870087|15.102516|0.053130|0.046790|0.049387|0.059879|0.046403|0.048928|0.046749|0.056000|0.068132|0.060542|0.065966|0.095376|0.107052|0.111707|0.169451|0.208857|0.125368|0.119719|0.095207|0.085572|0.123904|0.107839|0.124249|0.500000| |1.352042|1.414072|0.037340|1.420462|1.282379|1.507618|2.120625|1.598766|2.674055|1.783739|0.049551|2.028157|2.340358|2.775637|3.640189|2.258600|1.996687|2.792249|4.400508|3.413384|3.182335|3.617618|4.903310|5.881626|4.421545|17.004709|17.645600|2.354158|1.724168|3.173520|1.612527|1.546285|1.444323|1.429048|10.877946|0.039157|0.035160|0.036963|0.040660|0.034426|0.035431|0.034211|0.040173|0.045584|0.041758|0.045185|0.056016|0.064494|0.063877|0.077191|0.088190|0.062490|0.060486|0.054395|0.050535|0.075028|0.089000|0.145679|0.121745|0.500000| |1.373190|1.440052|0.038232|1.428414|1.285062|1.496732|2.180350|1.663529|2.781853|1.886881|0.052624|2.126345|2.517456|2.931092|3.775248|2.298056|2.072016|2.954098|4.617441|3.778620|3.723052|4.562963|6.720752|7.016387|4.750618|16.436879|17.557257|2.531215|1.886629|3.495202|1.775799|1.717034|1.600819|1.571726|11.872133|0.039542|0.035551|0.037846|0.041003|0.034413|0.035279|0.034499|0.039769|0.045313|0.041094|0.046427|0.057643|0.069734|0.070394|0.078712|0.096245|0.062201|0.061089|0.057335|0.051838|0.086247|0.112785|0.224683|0.119830|0.300050|0.500000| |1.309076|1.382387|0.036804|1.389295|1.257828|1.455491|2.073313|1.585666|2.681304|1.772376|0.048682|2.007486|2.314639|2.722415|3.699296|2.279068|2.016801|2.984707|4.789820|3.805058|3.751702|4.588792|6.739115|7.059225|4.782946|16.441804|17.559746|2.384475|1.750332|3.181460|1.662757|1.595367|1.505972|1.500532|11.376986|0.037559|0.034086|0.035842|0.040117|0.033567|0.034813|0.033773|0.038513|0.043783|0.040400|0.043717|0.054415|0.062556|0.064763|0.073140|0.086526|0.061566|0.062102|0.056001|0.050863|0.086971|0.113262|0.223031|0.120651|0.299958|0.298916|0.500000| |3.191581|3.965605|0.116007|3.472183|2.881000|3.017504|6.883007|7.802750|15.291370|9.209188|0.185381|6.244767|4.974285|3.728507|5.043485|4.096239|5.994709|3.382935|5.989439|2.864422|2.763229|2.358341|2.127892|2.170973|2.482308|3.457837|1.733160|25.997549|9.340166|10.870621|7.400406|4.892037|4.049929|4.417527|50.111736|0.082346|0.077752|0.090635|0.108841|0.071552|0.073819|0.082694|0.074281|0.090185|0.076878|0.124355|0.134910|0.122577|0.152097|0.092367|0.091534|0.099905|0.103599|0.195449|0.160546|0.083200|0.062380|0.053450|0.067774|0.045282|0.048371|0.046186|0.500000| |2.171599|2.321887|0.066243|2.038960|1.814654|1.901703|3.685530|3.114077|5.350190|3.710140|0.108514|3.114643|3.297715|2.674338|3.349566|2.374028|2.764973|2.398832|4.092722|2.330225|2.419122|2.244094|2.038099|1.981128|2.103653|3.190201|1.667457|6.353511|6.894679|12.814823|8.966950|17.770253|8.569173|5.733253|37.744299|0.058098|0.054597|0.064917|0.058764|0.047920|0.047010|0.051605|0.050029|0.056285|0.049015|0.075112|0.076201|0.094758|0.104916|0.067189|0.073897|0.060800|0.061098|0.083223|0.071080|0.071486|0.062193|0.053132|0.055651|0.043348|0.048330|0.044333|0.117540|0.500000| 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