Version2.1 2021-01-14T00:00:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 22-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@@H](C(=O)Nc1c(c(c(o1)C)C(=O)OCC)C(=O)N)n2c3ccccc3c(cc2=O)C C32526642 RHF 6-31G(d) (6D,7F) CC[C@@H](C(=O)Nc1c(c(c(o1)C)C(=O)OCC)C(=O)N)n2c3ccccc3c(cc2=O)C C01[X(C23H25N3O6)] 165 C1 530 CCOC(=O)c1c(C)oc(c1C(=O)N)NC(=O)[C@@H](n1c(=O)cc(c2c1cccc2)C)CC CCOC(=O)c1c(C)oc(c1C(=O)N)NC(=O)[C@@H](n1c(=O)cc(c2c1cccc2)C)CC CCOC(=O)c1c(C)oc(NC(=O)[C@H](CC)N2C(=O)C=C(C)c3ccccc23)c1C(N)=O InChIKey=VOWLFKZEWOTLGD-HNNXBMFYSA-N InChI=1S/C23H25N3O6/c1-5-15(26-16-10-8-7-9-14(16)12(3)11-17(26)27)21(29)25-22-19(20(24)28)18(13(4)32-22)23(30)31-6-2/h7-11,15H,5-6H2,1-4H3,(H2,24,28)(H,25,29)/t15-/m0/s1 InChI=1/C23H25N3O6/c1-5-15(26-16-10-8-7-9-14(16)12(3)11-17(26)27)21(29)25-22-19(20(24)28)18(13(4)32-22)23(30)31-6-2/h7-11,15H,5-6H2,1-4H3,(H2,24,28)(H,25,29)/t15-/m0/s1/f/h25H,24H2 CC[C@@H](C(=O)Nc1c(c(c(o1)C)C(=O)OCC)C(=O)N)n2c3ccccc3c(cc2=O)C 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|2.120760|2.537466|2.858326|0.076812|3.713462|7.271831|5.519750|5.386502|5.092171|7.240521|12.786159|14.201384|36.858105| |2.068333|2.472059|2.547911|0.067170|3.115217|5.413676|5.157744|5.156764|7.028246|12.893112|7.771549|9.403899|5.999151|36.858105| |1.868100|2.195337|2.291865|0.060803|2.771925|4.953200|4.383193|4.183840|5.073276|8.074134|6.678030|8.128639|6.336891|15.986824|73.516695| |2.026231|2.394770|2.391444|0.063270|2.823818|4.784135|4.705504|4.431067|6.215513|8.072034|5.334889|7.469955|4.289793|14.328237|15.370723|73.516695| |1.765408|2.035285|2.027528|0.054099|2.332208|4.002312|3.736069|3.331891|4.239741|5.174008|3.993382|5.781647|3.547911|8.094219|12.931963|23.680817|36.858105| |1.728164|1.966881|1.916299|0.051296|2.148101|3.631929|3.432212|2.940225|3.683161|4.035408|3.212363|4.938823|2.842185|5.260359|8.260813|14.249383|12.581721|36.858105| |3.080793|3.969803|3.689047|0.092491|4.397521|6.616705|8.710143|7.748664|12.898562|6.967095|5.121704|9.407385|3.665410|5.361378|7.207926|10.035070|4.055176|3.835084|36.858105| |3.734588|4.999413|4.280395|0.105131|4.814452|6.846931|9.622896|6.859685|8.145019|5.052869|4.196718|8.298252|3.161012|4.021967|5.766211|7.418105|3.246806|3.173327|15.661357|73.516695| |2.602870|3.171889|2.941480|0.075054|3.366711|5.287141|6.014369|5.202592|7.826692|5.961672|4.298076|7.294568|3.273967|5.516814|7.410391|11.859283|4.836528|4.808901|14.179099|15.232105|53.358707| |6.330548|7.596011|12.989902|0.256394|7.825163|12.225316|7.237221|3.975779|3.193006|2.736970|2.932242|6.532717|2.599636|2.261810|3.698250|3.752543|1.823060|1.719073|3.039346|6.059945|3.437493|53.358707| |5.331277|5.371771|7.563574|0.206488|5.404404|9.495193|5.416166|3.191443|2.642060|2.343235|2.527769|5.460506|2.319747|1.983705|3.291460|3.302569|1.631177|1.543850|2.512479|4.910776|2.920121|18.552033|36.858105| |5.140757|4.881512|6.455415|0.215971|4.728512|8.310803|4.943693|2.958728|2.476443|2.212633|2.383624|5.094772|2.206345|1.889261|3.136296|3.168616|1.573401|1.497886|2.359355|4.602057|2.758407|10.576204|13.603101|36.858105| |3.948226|3.644996|4.402734|0.140356|3.567114|6.463639|3.937829|2.462100|2.113207|1.929651|2.076264|4.317388|1.964599|1.679808|2.819887|2.826189|1.422209|1.357826|2.018533|3.880293|2.408234|6.995102|7.880146|13.840093|36.858105| |3.357394|3.122759|3.681572|0.109626|3.109414|5.732128|3.486980|2.225678|1.932871|1.785670|1.920933|3.938428|1.838947|1.569567|2.657430|2.635133|1.335416|1.272948|1.848064|3.520922|2.230335|6.156477|6.769149|7.916357|13.724417|36.858105| |3.414731|3.241430|3.856955|0.108481|3.276887|6.072667|3.637176|2.316520|2.005787|1.849462|1.990874|4.093862|1.900059|1.620146|2.745766|2.707212|1.368524|1.299395|1.916570|3.649741|2.310404|7.015849|7.867525|6.919257|8.026745|13.870772|36.858105| |4.098470|4.022166|5.025992|0.133748|4.113587|7.537011|4.389803|2.718842|2.311031|2.096452|2.259466|4.743766|2.118259|1.807455|3.038604|3.006221|1.502814|1.421446|2.203446|4.235282|2.617164|10.705800|13.543070|7.911051|6.865434|7.862483|13.623593|36.858105| |3.678223|3.736317|4.459332|0.111325|3.893935|7.122062|4.283936|2.703488|2.324545|2.116756|2.269158|4.711165|2.125989|1.831922|3.091664|3.036656|1.519913|1.432806|2.223745|4.244834|2.660624|9.225824|7.696297|5.084632|4.497576|5.066212|7.643546|13.039945|36.858105| |3.976411|4.294639|5.100020|0.118307|4.561689|8.088608|5.020342|3.122834|2.663691|2.385328|2.540947|5.336288|2.330120|2.037315|3.410094|3.364884|1.666676|1.565391|2.553927|4.903838|3.021340|10.706820|6.814499|4.541159|3.797156|3.944295|5.166611|7.914256|14.294780|36.858105| |5.088008|6.150290|7.957883|0.161602|6.696944|10.842957|6.871083|3.959080|3.245166|2.794290|2.968902|6.497522|2.626022|2.317251|3.804510|3.823070|1.858036|1.743080|3.104780|6.113991|3.545448|18.801434|7.836587|5.122688|3.929165|3.757641|4.510931|6.743344|7.786582|13.092422|36.858105| |4.807511|6.361312|7.288016|0.144721|7.146713|10.727609|8.146038|4.658282|3.824877|3.191347|3.319776|7.289553|2.839435|2.603736|4.216868|4.289568|2.055522|1.921558|3.698980|7.345508|4.145028|11.550142|5.406120|4.056594|3.217683|3.050468|3.508610|4.725150|5.380963|8.160157|15.783955|73.516695| |2.910485|2.902935|3.296864|0.084814|3.008054|5.556940|3.467494|2.268862|2.001132|1.859155|1.984109|4.004848|1.894576|1.641752|2.803455|2.729453|1.384443|1.307521|1.922328|3.619223|2.348179|6.005785|4.941340|3.822898|3.688309|4.406028|6.454906|7.397388|12.642104|7.715617|4.970719|7.050922|36.858105| |17.539756|8.739675|6.745979|0.201824|4.461244|6.621433|5.439182|3.120210|2.732077|2.306050|2.337423|4.904128|2.062120|1.975954|3.189499|3.439178|1.695437|1.660539|2.820070|5.928368|3.269549|7.764655|5.337646|5.806966|4.457302|3.601924|3.490864|4.025808|3.439859|3.553301|4.369554|7.147096|2.760570|0.500000| |17.577952|8.748565|6.679571|0.164932|4.410882|6.593635|5.287762|3.046909|2.678063|2.264036|2.291452|4.791128|2.024074|1.943361|3.153941|3.361295|1.660045|1.617888|2.780644|5.836556|3.247915|9.469169|6.082026|5.446780|4.223931|3.714087|3.906994|4.814709|4.337812|4.641070|5.739202|9.051198|3.362523|0.301501|0.500000| |17.562895|8.845711|5.458598|0.140922|3.989164|5.821993|5.276728|3.077121|2.802254|2.319910|2.280868|4.690284|1.983449|2.005596|3.211412|3.547800|1.749098|1.734895|3.050906|6.672985|3.574954|6.460007|4.113953|4.006868|3.278845|2.867738|2.909985|3.381949|3.143110|3.405250|4.168447|7.351626|2.585674|0.302091|0.302213|0.500000| |8.925086|17.541899|8.913150|0.220009|6.700457|8.501336|9.711768|4.886850|4.169849|3.213528|3.159151|6.871705|2.613706|2.628292|4.089624|4.590157|2.174853|2.118383|4.462099|10.395715|4.750298|7.593545|4.331682|4.208616|3.266630|2.781814|2.817138|3.355678|3.113976|3.497016|4.696273|8.881803|2.506964|0.211939|0.173450|0.215986|0.500000| |8.859492|17.625689|8.818232|0.175092|6.587335|8.491626|9.001878|4.648392|4.005104|3.115430|3.061433|6.605326|2.546704|2.561300|4.027341|4.422326|2.106550|2.035908|4.329142|9.968200|4.698348|9.185074|4.705239|4.067314|3.171643|2.832205|3.022197|3.773452|3.733220|4.519947|6.561998|13.787984|2.931296|0.172760|0.210421|0.214052|0.302908|0.500000| |4.869066|7.900289|7.310833|0.164355|9.239927|10.786138|25.938417|9.698828|7.338053|4.816187|4.607744|10.720094|3.473061|3.593247|5.376419|6.083986|2.728384|2.569128|7.430508|17.571980|6.689887|6.841947|3.762841|3.447170|2.762442|2.451693|2.555331|3.071437|3.017346|3.551991|4.845441|10.507616|2.458297|0.119287|0.116710|0.123835|0.252552|0.232952|0.500000| |2.076265|2.469693|2.807716|0.074514|3.626430|7.282441|5.196588|4.843609|4.480778|5.877298|8.991180|12.277732|17.550283|5.018467|9.671372|6.623677|3.166830|2.576260|3.355110|5.241451|4.109324|3.579692|2.351086|2.200408|1.966773|1.865287|1.950899|2.181537|2.224291|2.448425|2.715025|5.215667|1.995823|0.055755|0.055780|0.053759|0.069244|0.069534|0.091156|0.500000| |2.137833|2.540389|2.916423|0.080242|3.775946|7.615844|5.406434|5.002939|4.477444|5.697602|9.017661|13.224370|17.573860|4.752814|8.650502|6.537000|3.110696|2.576831|3.328858|5.267230|4.004423|3.597981|2.396673|2.316379|2.070029|1.923369|1.965854|2.174355|2.144287|2.313685|2.605161|4.890976|1.905493|0.058517|0.056551|0.055128|0.072863|0.069415|0.093402|0.301956|0.500000| |1.926932|2.269276|2.493136|0.067328|3.116348|5.933543|4.671608|4.436301|4.534550|6.673330|8.946761|10.286222|17.694246|6.651416|14.306559|8.247996|3.977002|3.073167|3.416025|5.180252|4.335943|3.101759|2.055058|1.969610|1.773952|1.667549|1.715876|1.892722|1.902432|2.071361|2.304814|4.422719|1.716813|0.052143|0.051082|0.050629|0.065319|0.063473|0.084574|0.301269|0.298559|0.500000| |1.690509|1.940893|1.940184|0.051433|2.227209|3.850765|3.520256|3.113926|3.878421|4.740313|3.771149|5.465977|3.436352|7.259554|13.128261|16.499086|17.632759|8.803339|3.706101|5.349526|5.993566|2.408163|1.584583|1.517198|1.375536|1.301140|1.341112|1.472887|1.502985|1.652064|1.824815|3.598029|1.377698|0.044904|0.044541|0.046486|0.056857|0.056251|0.071259|0.087883|0.082462|0.107448|0.500000| |1.684742|1.930903|1.946721|0.052498|2.240893|3.897020|3.533784|3.138604|3.833592|4.795187|3.925199|5.623131|3.657861|7.290832|13.105978|16.540492|17.636336|8.818899|3.537901|5.172298|5.407515|2.387830|1.584398|1.539317|1.398765|1.312535|1.338589|1.461093|1.469160|1.597827|1.773124|3.446503|1.341601|0.045334|0.044043|0.046140|0.057290|0.054876|0.070674|0.089151|0.090284|0.118027|0.302483|0.500000| |1.574264|1.768970|1.728690|0.046475|1.918640|3.271465|3.006335|2.532007|3.059257|3.354970|2.787668|4.323133|2.549171|4.271599|7.168386|10.198856|8.909837|17.561877|3.151016|4.786194|5.180274|2.133264|1.420579|1.381877|1.262312|1.188577|1.211666|1.317022|1.328222|1.442165|1.589324|3.089278|1.221163|0.042180|0.041164|0.043942|0.052550|0.050712|0.062265|0.064932|0.064794|0.077144|0.210689|0.212907|0.500000| |1.787023|2.032477|1.970645|0.053185|2.198902|3.694357|3.530660|3.001256|3.739059|3.980100|3.194366|4.993386|2.802626|4.901857|7.500786|12.914286|8.845463|17.575916|3.932249|5.855130|6.537813|2.379868|1.572971|1.538921|1.393406|1.297809|1.316776|1.438108|1.437288|1.564194|1.752006|3.415662|1.305991|0.047978|0.046096|0.049934|0.061590|0.057867|0.073710|0.069640|0.071924|0.083271|0.172884|0.210402|0.300825|0.500000| |1.783356|2.030536|1.951679|0.051769|2.171530|3.633464|3.489238|2.953995|3.739031|3.911863|3.088334|4.847912|2.686449|4.851645|7.474710|12.714027|8.824215|17.560686|4.111563|6.047245|7.523965|2.386965|1.565517|1.509591|1.364561|1.281686|1.313919|1.443032|1.462679|1.607548|1.792232|3.542218|1.334209|0.047201|0.046415|0.050074|0.060610|0.059079|0.073739|0.068746|0.067470|0.078988|0.211472|0.172809|0.301572|0.300450|0.500000| |2.324869|2.786841|2.655976|0.068715|3.068299|4.959838|5.327835|4.784719|7.232773|6.536899|4.484888|7.144278|3.459627|6.894407|8.841972|17.298452|6.452657|6.238115|9.327572|10.893390|26.137417|3.146882|1.993045|1.893064|1.668578|1.551391|1.602982|1.800802|1.829730|2.059024|2.379390|4.870307|1.629571|0.060391|0.059703|0.064714|0.084391|0.082774|0.115306|0.087503|0.085021|0.096269|0.157656|0.137819|0.129005|0.166630|0.201087|0.500000| |2.595650|3.094517|2.784525|0.071271|3.065595|4.790435|5.308663|4.287526|5.741956|4.555018|3.526375|6.132201|2.799725|4.335309|6.162383|9.287869|4.189267|4.474154|9.568316|14.087540|26.060607|3.274933|2.057861|1.951605|1.711458|1.586759|1.640487|1.850285|1.879543|2.124869|2.475697|5.105776|1.666109|0.066292|0.065939|0.074256|0.094871|0.094046|0.123662|0.072562|0.071172|0.075945|0.107185|0.097112|0.100985|0.125867|0.147979|0.308918|0.500000| |5.681725|5.472712|7.209681|0.288628|5.111707|8.616309|5.403066|3.176089|2.643824|2.334558|2.503021|5.391424|2.288642|1.981050|3.260642|3.339277|1.649233|1.575231|2.524177|4.967975|2.922862|9.540281|8.824331|17.823849|9.081208|5.677499|4.985637|5.617669|4.116484|3.920097|4.655157|6.948637|3.200493|0.192783|0.152719|0.121331|0.136276|0.119784|0.104992|0.062411|0.067124|0.056763|0.043829|0.044866|0.040220|0.045289|0.043999|0.055551|0.057446|0.500000| |3.605965|3.307685|3.855541|0.125893|3.208534|5.783631|3.645894|2.310869|2.004750|1.840765|1.973557|4.060347|1.876519|1.614472|2.712962|2.730434|1.380515|1.323414|1.919909|3.678455|2.304442|5.679650|5.633153|9.002678|17.717716|8.899728|5.682177|4.948247|3.587127|3.141475|3.287810|4.974689|3.065058|0.116425|0.103447|0.085293|0.085140|0.079656|0.071357|0.051743|0.055252|0.047394|0.036954|0.037872|0.034258|0.037891|0.036817|0.044521|0.045611|0.221394|0.500000| |2.878227|2.672613|3.060255|0.090935|2.660080|4.912115|3.059614|1.988441|1.749758|1.632465|1.751077|3.537856|1.692641|1.450519|2.469107|2.442636|1.247318|1.191830|1.676981|3.173860|2.044630|4.905342|4.899100|5.634660|8.873583|17.733543|8.935686|5.609551|4.120514|3.295073|3.113626|4.637853|3.861934|0.085862|0.087227|0.070096|0.067422|0.068065|0.059989|0.047677|0.049225|0.042971|0.033796|0.034156|0.031050|0.033747|0.033276|0.039704|0.040511|0.124882|0.213498|0.500000| |2.939793|2.803802|3.237939|0.089657|2.847567|5.297450|3.240644|2.104429|1.846701|1.719907|1.846123|3.739696|1.778109|1.522090|2.596586|2.544928|1.295334|1.230216|1.768730|3.342523|2.155453|5.692892|5.620282|4.978930|5.693671|9.010639|17.754945|8.918278|7.066615|4.741747|3.929655|5.607234|7.453568|0.082358|0.093020|0.071461|0.068508|0.074270|0.063501|0.051052|0.050852|0.044886|0.035428|0.035207|0.031993|0.034499|0.034579|0.041714|0.042590|0.108130|0.124794|0.216630|0.500000| |3.447846|3.741362|4.203826|0.098520|3.981425|7.059910|4.627260|2.977217|2.599290|2.350148|2.480410|5.096231|2.282384|2.028734|3.413782|3.350016|1.667036|1.563510|2.507653|4.759098|3.009652|7.721741|4.928312|3.617866|3.134741|3.276196|4.143613|5.589744|9.011493|17.757503|8.908618|13.288681|7.032817|0.085178|0.109415|0.085131|0.087003|0.113411|0.091867|0.067334|0.062062|0.056747|0.046289|0.044200|0.040092|0.043076|0.044805|0.057114|0.058858|0.089640|0.074220|0.078718|0.111130|0.500000| |2.621860|2.641246|3.048561|0.080178|2.855381|5.420231|3.287647|2.182158|1.922347|1.810844|1.953094|3.923572|1.894661|1.605153|2.761030|2.655180|1.351633|1.271346|1.825100|3.399569|2.235813|5.385032|4.534857|3.668868|3.661295|4.496328|6.489798|6.616309|8.860578|5.984721|4.273431|6.213120|17.554677|0.070377|0.082059|0.064863|0.064506|0.073157|0.063950|0.055697|0.053320|0.047684|0.037377|0.036583|0.033068|0.035272|0.035855|0.043419|0.043885|0.085406|0.085213|0.112219|0.224055|0.153045|0.500000| |2.719534|2.754945|3.062983|0.077593|2.867478|5.265988|3.378553|2.240309|1.997313|1.862327|1.975998|3.947828|1.886103|1.652948|2.830349|2.746722|1.396172|1.316962|1.925419|3.605411|2.368564|5.397436|4.128423|3.254870|3.089978|3.534975|4.743882|5.487343|8.903514|7.419584|4.736028|7.075612|17.608804|0.070602|0.086403|0.068252|0.066490|0.079159|0.066874|0.055596|0.052129|0.047639|0.038818|0.037448|0.034195|0.036348|0.037460|0.045692|0.046697|0.078244|0.073211|0.087981|0.145837|0.225103|0.301513|0.500000| 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