Version2.1 2020-12-29T01:19:03Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 15-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(cc(n1CCCC[C@@H](C(=O)OC)NC(=O)C)c2csc(n2)c3ccccc3)C(=O)N C43212393 RHF 6-31G(d) (6D,7F) Cc1c(cc(n1CCCC[C@@H](C(=O)OC)NC(=O)C)c2csc(n2)c3ccccc3)C(=O)N C01[X(C24H28N4O4S1)] 177 C1 555 COC(=O)[C@@H](NC(=O)C)CCCCn1c(cc(c1C)C(=O)N)c1csc(n1)c1ccccc1 COC(=O)[C@@H](NC(=O)C)CCCCn1c(cc(c1C)C(=O)N)c1csc(n1)c1ccccc1 COC(=O)[C@H](CCCCn1c(C)c(cc1c2csc(n2)c3ccccc3)C(N)=O)NC(C)=O InChIKey=XJABHHAFLMMLMJ-IBGZPJMESA-N InChI=1S/C24H28N4O4S/c1-15-18(22(25)30)13-21(20-14-33-23(27-20)17-9-5-4-6-10-17)28(15)12-8-7-11-19(24(31)32-3)26-16(2)29/h4-6,9-10,13-14,19H,7-8,11-12H2,1-3H3,(H2,25,30)(H,26,29)/t19-/m0/s1 InChI=1/C24H28N4O4S/c1-15-18(22(25)30)13-21(20-14-33-23(27-20)17-9-5-4-6-10-17)28(15)12-8-7-11-19(24(31)32-3)26-16(2)29/h4-6,9-10,13-14,19H,7-8,11-12H2,1-3H3,(H2,25,30)(H,26,29)/t19-/m0/s1/f/h26H,25H2 Cc1c(cc(n1CCCC[C@@H](C(=O)OC)NC(=O)C)c2csc(n2)c3ccccc3)C(=O)N C01[X(C24H28N4O4S1)] 177 C01 555 COC(=O)[C@@H](NC(=O)C)CCCCn1c(cc(c1C)C(=O)N)c1csc(n1)c1ccccc1 COC(=O)[C@@H](NC(=O)C)CCCCN1[C]([C]([CH]=C1[C]1=CSC(=[N]1)[C]1[CH][CH][CH][CH][CH]1)C(=O)N)C COC(=O)[C@H](CCCCN1[C](C)[C](C=C1c2csc(n2)[C]3[CH][CH][CH][CH][CH]3)C(N)=O)NC(C)=O InChIKey=XJABHHAFLMMLMJ-IBGZPJMESA-N InChI=1S/C24H28N4O4S/c1-15-18(22(25)30)13-21(20-14-33-23(27-20)17-9-5-4-6-10-17)28(15)12-8-7-11-19(24(31)32-3)26-16(2)29/h4-6,9-10,13-14,19H,7-8,11-12H2,1-3H3,(H2,25,30)(H,26,29)/t19-/m0/s1 InChI=1/C24H28N4O4S/c1-15-18(22(25)30)13-21(20-14-33-23(27-20)17-9-5-4-6-10-17)28(15)12-8-7-11-19(24(31)32-3)26-16(2)29/h4-6,9-10,13-14,19H,7-8,11-12H2,1-3H3,(H2,25,30)(H,26,29)/t19-/m0/s1/f/h26H,25H2 3364.0549088323 -1839.9640455 1-A 22813.7562 124 431 555 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|2.389424|2.316259|2.067243|2.036922|2.242798|3.347565|2.851398|3.580502|4.396482|6.415967|8.099417|0.209483|14.457612|15.293026|73.516695| |2.090595|2.035823|1.856169|1.831888|1.980417|2.900103|2.391416|2.909212|3.354567|4.485618|5.174671|0.135526|8.148745|12.798205|23.853338|36.858105| |2.435562|2.460483|2.164757|2.220433|2.582820|3.823187|3.492735|4.250430|6.196887|7.643336|13.188200|0.257047|7.934485|12.595343|9.512427|4.028716|53.358707| |2.374222|2.374473|2.079315|2.123710|2.471844|3.686498|3.389598|3.830127|5.428612|5.528244|7.758856|0.208838|5.351716|8.726132|7.378293|3.283959|19.116366|36.858105| |2.548559|2.488428|2.143691|2.152371|2.500032|3.827546|3.581285|3.910774|5.598982|5.206637|6.811914|0.218829|4.687692|7.291470|6.999283|3.102362|11.540890|15.861159|73.516695| |2.054814|2.083610|1.864141|1.929074|2.225673|3.224468|2.854879|3.101967|3.981589|4.014799|5.032395|0.132484|4.109159|7.339167|5.843492|2.776329|10.709973|12.587931|14.219810|36.858105| |3.799397|5.208236|5.175242|7.549823|12.938501|10.212070|6.143013|5.223890|3.979507|3.310050|2.705641|0.070420|2.348744|3.935484|3.915780|1.950243|3.671826|2.582681|4.534269|2.379812|36.858105| |3.367231|4.267668|4.041846|5.175784|7.522304|8.084125|5.726541|4.730587|3.949284|3.222520|2.724320|0.071150|2.328699|3.928496|3.818608|1.893043|3.833501|2.772432|4.859376|2.605418|14.143554|36.858105| |2.603109|3.134453|3.081051|3.831858|4.786248|5.369734|3.919399|3.639735|3.269410|2.862204|2.505712|0.064443|2.201268|3.818381|3.564085|1.796643|3.631169|2.609871|4.432661|2.559904|7.528710|11.043954|388.023441| |2.663727|3.299989|3.405767|4.479089|5.347484|5.522645|3.768987|3.674600|3.137491|2.846569|2.426232|0.061901|2.185451|3.793382|3.590834|1.831163|3.396589|2.361373|4.004750|2.269757|8.612517|7.844266|77.732207|36.858105| |3.158807|4.127209|4.366981|6.275295|7.804043|7.089118|4.481190|4.302311|3.428877|3.051941|2.522283|0.064744|2.257863|3.851017|3.763621|1.907627|3.430373|2.368892|4.078367|2.218085|13.796512|8.304573|53.255314|14.898174|53.358707| |2.257701|2.706395|2.832779|3.556623|3.915103|4.291683|2.969090|2.999945|2.652758|2.515291|2.192736|0.055757|2.032933|3.592006|3.349034|1.740338|3.075056|2.121279|3.561725|2.071545|5.249349|4.899547|47.818017|12.878066|10.674940|36.858105| |1.973486|2.304036|2.381895|2.880956|3.145111|3.601441|2.554006|2.565699|2.354979|2.251368|2.021058|0.051581|1.886911|3.375755|3.092074|1.618250|2.887059|2.016526|3.367430|2.017229|4.044585|4.103352|42.578278|7.595146|7.051577|13.701116|36.858105| |1.756679|2.016650|2.095196|2.472503|2.622887|3.074347|2.184309|2.222271|2.066106|2.017677|1.836421|0.046963|1.747997|3.157380|2.881771|1.529799|2.611540|1.818053|3.031589|1.829059|3.184303|3.169390|29.701772|5.045872|5.365302|7.909553|13.759610|36.858105| |1.737167|1.991817|2.093693|2.457444|2.547149|2.988758|2.101138|2.168093|1.997994|1.979432|1.790569|0.045760|1.727042|3.119654|2.875191|1.540249|2.505367|1.725084|2.883502|1.715295|2.993849|2.859514|24.958172|4.469950|5.120862|6.845594|7.941178|13.759964|36.858105| |1.920749|2.233786|2.379422|2.836840|2.906168|3.347438|2.313298|2.410173|2.169091|2.150549|1.905748|0.048576|1.836097|3.286641|3.077013|1.643814|2.623971|1.788409|3.001169|1.747502|3.393763|3.090741|25.885704|5.079788|6.106629|7.916552|6.883814|7.945309|13.733829|36.858105| |2.214870|2.644703|2.826696|3.508672|3.670729|4.062705|2.766316|2.867300|2.510449|2.440316|2.114338|0.053736|1.999050|3.535024|3.337052|1.755123|2.903380|1.975889|3.325187|1.908933|4.498491|3.933465|33.103161|7.696247|9.045515|13.672525|7.934781|6.873612|7.933073|13.784420|36.858105| |5.947356|7.494069|12.892045|7.329777|5.178739|7.104605|3.823396|3.383905|2.690922|2.392106|2.024455|0.055667|1.847498|3.031610|3.321897|1.706755|2.564857|1.814495|3.329203|1.640391|3.762212|3.111183|17.966177|2.788776|4.639499|2.429638|2.086128|1.878564|1.899974|2.147816|2.475043|36.858105| |6.237073|6.404814|8.031550|5.172566|4.136955|6.065637|3.506787|3.175460|2.588691|2.326740|1.987856|0.055274|1.825284|2.978349|3.327193|1.715245|2.491065|1.764689|3.262408|1.586920|3.149734|2.695510|15.835617|2.413577|3.907450|2.135659|1.862009|1.694708|1.716805|1.923521|2.179250|15.813718|73.516695| |4.202638|5.152384|7.927563|6.495047|4.498076|5.655250|3.170846|2.857620|2.334292|2.111268|1.813625|0.049556|1.673909|2.782135|2.992847|1.555738|2.328884|1.649834|3.000015|1.513960|3.510612|2.920898|17.447150|2.756719|4.528144|2.452970|2.112376|1.917925|1.953418|2.212738|2.527472|13.952576|15.158321|53.358707| |17.543081|8.862924|5.779668|4.432109|4.665405|9.097869|6.497744|5.890784|4.576321|3.768497|3.050990|0.087512|2.637422|4.093843|4.850024|2.353627|3.632497|2.564209|4.912332|2.174312|3.578337|3.192016|17.923270|2.587576|4.137550|2.215095|1.938780|1.734152|1.721594|1.905432|2.187341|4.841585|9.161655|4.909313|0.500000| |17.537250|8.882113|5.768076|4.432432|4.685691|9.203301|6.298291|4.737059|3.911580|3.127463|2.658875|0.076787|2.281007|3.609450|4.095030|2.007145|3.316349|2.431303|4.723814|2.107844|3.601935|3.345605|18.299802|2.545522|4.015369|2.151855|1.907594|1.694656|1.658793|1.811079|2.078007|4.823380|8.848565|4.979033|0.301590|0.500000| |17.691831|9.004779|6.969641|4.669513|4.384410|7.695379|4.723535|4.065524|3.293698|2.824020|2.388401|0.067968|2.126538|3.389944|3.892778|1.951309|2.941722|2.105217|3.993278|1.845570|3.300039|2.923391|16.588390|2.417999|3.871119|2.090946|1.837831|1.654129|1.648058|1.822420|2.077233|6.823884|14.803710|6.278472|0.302026|0.300479|0.500000| |4.021483|5.791994|8.477253|17.795705|8.866860|7.987461|4.142912|3.678783|2.863029|2.535147|2.120157|0.056496|1.923051|3.218830|3.341607|1.712675|2.774728|1.947667|3.476979|1.795312|6.681430|4.719804|26.852889|4.659074|8.825082|3.819050|3.056500|2.636687|2.649651|3.100702|3.855612|6.370851|8.127543|9.176457|0.099567|0.099389|0.106259|0.500000| |4.876279|5.772990|4.453124|4.753216|6.938069|12.492159|17.663991|8.860256|6.915881|4.554609|3.651009|0.098472|2.897810|4.643514|4.785179|2.268552|4.907095|3.600102|6.703429|3.095880|6.708087|7.242877|32.901739|4.103791|6.373707|3.147862|2.740682|2.305043|2.174118|2.359851|2.832949|3.338446|5.398660|3.925251|0.133554|0.140414|0.106922|0.108280|0.500000| |7.420414|7.249953|4.834789|4.465840|5.678603|12.562539|17.636058|8.829062|6.866291|4.543123|3.645110|0.103752|2.909203|4.528271|5.016115|2.358909|4.573353|3.353315|6.565248|2.793301|4.668662|4.529576|23.407229|3.125717|4.904472|2.547463|2.241228|1.948152|1.878161|2.046472|2.394048|3.694939|6.263857|4.114850|0.212695|0.228383|0.145421|0.099716|0.305684|0.500000| |5.812303|6.099174|4.639174|4.396699|5.291459|9.525279|8.873951|17.531124|8.816842|6.885539|4.531002|0.120617|3.720685|5.620345|6.588514|3.034527|5.134004|3.372206|6.177252|2.749521|4.453678|3.902452|22.100542|3.249455|5.228789|2.738636|2.344923|2.068513|2.051906|2.299064|2.697904|3.648844|6.242990|4.090316|0.204119|0.139158|0.128187|0.101008|0.174121|0.211814|0.500000| |4.326431|5.154059|4.314457|4.694384|6.308558|9.539607|8.883781|17.538864|8.827872|6.863832|4.516113|0.111943|3.680201|5.823695|6.063992|2.839645|5.594212|3.609602|6.267922|3.028256|6.157014|5.296485|29.645042|4.417797|7.185965|3.545047|2.945257|2.518002|2.463096|2.781221|3.392405|3.312902|5.394898|3.914540|0.131275|0.109668|0.099560|0.110466|0.212095|0.173893|0.303791|0.500000| |3.517891|3.685281|3.052958|3.163557|3.986610|6.299556|6.904991|8.856660|17.556849|8.858339|6.816373|0.170864|4.527577|6.946796|6.882222|3.039789|9.414953|6.451927|11.391302|4.734586|4.127048|4.363087|25.991784|3.329886|4.795158|2.783648|2.503818|2.171292|2.063980|2.211178|2.564773|2.503225|4.230271|3.010511|0.106836|0.098428|0.081840|0.077206|0.208499|0.170810|0.173401|0.211725|0.500000| |4.186174|3.984559|3.158287|3.064568|3.685933|6.292717|6.908808|8.828747|17.528450|8.867567|6.866085|0.208003|4.596243|6.601211|7.661904|3.275691|7.624585|5.352342|10.947771|3.851260|3.475518|3.483280|20.467142|2.734247|4.055786|2.337437|2.102438|1.862262|1.802302|1.942758|2.219929|2.636082|4.598337|3.085235|0.136390|0.118151|0.095575|0.073684|0.172637|0.206981|0.210067|0.173213|0.304491|0.500000| |3.417942|3.369246|2.873348|2.823128|3.229252|5.039137|4.561401|6.910323|8.860626|17.552032|8.878780|0.212322|7.165935|9.281104|12.935060|5.003992|7.627984|4.375845|7.648245|3.331315|3.083632|2.919112|18.346477|2.632879|3.908242|2.353487|2.096478|1.899340|1.888518|2.068828|2.331315|2.479109|4.353259|2.950134|0.113336|0.088980|0.083057|0.069979|0.112586|0.120964|0.208155|0.171127|0.173841|0.211777|0.500000| |3.013389|3.169633|2.782737|2.889031|3.412145|5.021413|4.541748|6.873059|8.838962|17.513630|8.856930|0.174098|6.965752|10.400796|10.005039|4.275028|9.514896|4.948316|7.827715|3.874758|3.500265|3.374244|21.985511|3.144729|4.542009|2.806022|2.491334|2.228922|2.194092|2.398718|2.735234|2.359652|4.024015|2.875809|0.094239|0.079353|0.073320|0.072725|0.120635|0.111957|0.170957|0.206126|0.211949|0.173642|0.302676|0.500000| |2.044743|2.024158|1.866648|1.860415|2.005673|2.893906|2.356738|2.887858|3.241957|4.358832|4.724276|0.117711|7.210336|12.747154|16.425726|17.638026|5.200723|3.075484|5.073106|2.657516|1.989824|1.917578|13.081597|1.900553|2.688482|1.824996|1.693266|1.609161|1.631970|1.748360|1.857918|1.715683|3.045952|2.141829|0.063525|0.054088|0.053134|0.048630|0.062216|0.063548|0.083549|0.080344|0.082183|0.085425|0.133780|0.122498|0.500000| |1.906210|1.857262|1.699932|1.683946|1.819775|2.651233|2.184214|2.594903|3.011489|3.872364|4.697752|0.125517|7.204460|12.756564|16.432621|17.639913|5.314353|3.258048|5.430302|2.818152|1.807262|1.774567|12.093294|1.715033|2.406750|1.637788|1.539607|1.461411|1.464868|1.548141|1.642071|1.568359|2.798718|1.958215|0.058915|0.051366|0.049557|0.043929|0.058343|0.060110|0.073868|0.070446|0.077876|0.082454|0.114037|0.103055|0.300077|0.500000| |2.111041|2.026910|1.849897|1.802543|1.926936|2.838581|2.314610|2.781761|3.127135|4.006316|4.380142|0.120538|5.952681|9.180864|16.915988|17.669868|4.679225|2.910953|5.033799|2.472091|1.870529|1.802907|12.062233|1.737173|2.483330|1.649101|1.529148|1.447846|1.463337|1.566874|1.671524|1.719292|3.103294|2.126208|0.066415|0.056080|0.055240|0.046769|0.060314|0.064113|0.082412|0.074545|0.077736|0.086594|0.128858|0.104165|0.298510|0.298551|0.500000| |2.219473|2.269626|2.033923|2.108203|2.430697|3.510896|3.106908|3.747720|5.004004|6.287345|9.150084|0.183934|7.697702|14.738442|8.971884|4.028952|26.035815|9.368879|10.872477|7.525753|2.577872|2.685720|18.690995|2.479777|3.356279|2.288769|2.169813|1.979500|1.900275|1.977736|2.167159|1.782250|3.066764|2.225584|0.066944|0.061222|0.055297|0.054413|0.089373|0.081855|0.093549|0.104869|0.153520|0.123402|0.135422|0.180589|0.109652|0.110494|0.093477|0.500000| |2.015989|2.081325|1.881133|1.975557|2.289067|3.252045|2.846404|3.115911|3.889321|3.968306|4.715466|0.117594|3.971175|7.352943|5.595275|2.699510|9.977457|8.787440|10.577360|17.574865|2.501909|2.757536|19.868089|2.461176|3.218218|2.260978|2.218911|2.006244|1.867494|1.891498|2.066027|1.648985|2.814069|2.084574|0.058935|0.056942|0.050354|0.051403|0.086561|0.075533|0.076033|0.087102|0.130299|0.100200|0.090722|0.111855|0.073468|0.075554|0.066404|0.221389|0.500000| |2.038841|2.062590|1.843247|1.905159|2.198487|3.191520|2.819412|2.947130|3.688633|3.523577|4.174202|0.114541|3.421133|5.996412|5.082572|2.443741|7.879969|8.961098|13.358395|17.635030|2.351016|2.618016|18.191111|2.220820|2.947520|2.012604|1.971100|1.780189|1.658011|1.681697|1.839356|1.623066|2.789412|2.041735|0.059285|0.058838|0.050867|0.049226|0.086279|0.077548|0.072391|0.079151|0.122645|0.101551|0.082874|0.093581|0.064910|0.068630|0.061627|0.149118|0.298817|0.500000| |1.879609|1.890372|1.704896|1.753259|1.991793|2.875676|2.496177|2.719097|3.409475|3.569449|4.592549|0.123155|4.045809|7.464728|5.797246|2.817733|9.039975|8.935416|11.539864|17.544862|2.109067|2.274766|16.005179|2.033411|2.708631|1.885414|1.845801|1.697091|1.602864|1.627899|1.757427|1.518455|2.627116|1.914579|0.055353|0.053382|0.047380|0.045590|0.073767|0.068386|0.068590|0.073831|0.107145|0.092987|0.084952|0.095814|0.074369|0.081542|0.069353|0.188547|0.301080|0.300877|0.500000| |3.481658|4.269449|3.875760|4.634492|6.492994|8.041669|6.088031|4.643143|4.026098|3.177838|2.737791|0.072793|2.304246|3.858614|3.781776|1.862624|3.880129|2.890217|5.174948|2.711387|8.739675|17.821481|55.207130|5.478648|7.797713|3.874442|3.423437|2.742498|2.482444|2.637716|3.223649|3.013618|4.717034|3.797110|0.090803|0.099718|0.083028|0.114584|0.235627|0.139202|0.105757|0.134288|0.126074|0.101774|0.079640|0.089644|0.051835|0.048738|0.049392|0.074328|0.078457|0.077205|0.065266|0.500000| |1.948128|2.259800|2.305487|2.763925|3.067382|3.560341|2.561564|2.530049|2.356716|2.223704|2.018910|0.051750|1.866096|3.337181|3.040695|1.583087|2.926067|2.074734|3.466096|2.102376|3.985580|4.320004|49.009089|6.962760|6.478865|8.876332|17.716747|8.960529|5.658432|4.957728|5.634194|2.012598|3.205209|2.756920|0.052996|0.052929|0.050181|0.080187|0.077896|0.062761|0.063517|0.079555|0.070735|0.058751|0.056999|0.067693|0.045687|0.042054|0.041491|0.060930|0.064484|0.057640|0.053139|0.101782|0.500000| |1.618141|1.834753|1.893647|2.199045|2.329835|2.779727|1.994168|2.019616|1.907291|1.866149|1.724803|0.044295|1.647150|2.990727|2.712568|1.445493|2.472224|1.735881|2.892737|1.768505|2.784341|2.835737|26.330375|4.107024|4.490966|5.637170|8.933661|17.721459|8.910618|5.645932|4.952652|1.711940|2.766946|2.377208|0.044383|0.043667|0.042431|0.064613|0.058674|0.049951|0.052271|0.062659|0.055923|0.048152|0.048746|0.056831|0.042111|0.038615|0.037987|0.052217|0.053932|0.048023|0.045813|0.069787|0.216906|0.500000| |1.591063|1.801526|1.891369|2.179844|2.236610|2.668883|1.884365|1.948386|1.814279|1.813162|1.658700|0.042540|1.616421|2.934636|2.703041|1.461423|2.317620|1.598375|2.673604|1.596006|2.564253|2.462685|20.930004|3.569443|4.239185|4.937768|5.646965|8.915819|17.717521|8.904260|5.644249|1.740730|2.821244|2.442534|0.043897|0.042271|0.042191|0.065039|0.053886|0.047299|0.051655|0.060733|0.051851|0.045821|0.048327|0.055519|0.043071|0.038766|0.038642|0.048983|0.048110|0.042844|0.041765|0.060521|0.124435|0.214706|0.500000| 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