Version2.1 2020-12-05T12:53:19Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 11-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCN(CC)S(=O)(=O)c1ccc(cc1)NC(=O)CN2C(=O)[C@@](NC2=O)(C)c3ccc(cc3)F C14094714 RHF 6-31G(d) (6D,7F) CCN(CC)S(=O)(=O)c1ccc(cc1)NC(=O)CN2C(=O)[C@@](NC2=O)(C)c3ccc(cc3)F C01[X(C22H25F1N4O5S1)] 168 C1 549 CCN(S(=O)(=O)c1ccc(cc1)NC(=O)CN1C(=O)N[C@](C1=O)(C)c1ccc(cc1)F)CC CCN(S(=O)(=O)c1ccc(cc1)NC(=O)CN1C(=O)N[C@](C1=O)(C)c1ccc(cc1)F)CC CCN(CC)[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(C2=O)c3ccc(F)cc3)cc1 InChIKey=CDMZGLILORUQOR-JOCHJYFZSA-N InChI=1S/C22H25FN4O5S/c1-4-26(5-2)33(31,32)18-12-10-17(11-13-18)24-19(28)14-27-20(29)22(3,25-21(27)30)15-6-8-16(23)9-7-15/h6-13H,4-5,14H2,1-3H3,(H,24,28)(H,25,30)/t22-/m1/s1 InChI=1/C22H25FN4O5S/c1-4-26(5-2)33(31,32)18-12-10-17(11-13-18)24-19(28)14-27-20(29)22(3,25-21(27)30)15-6-8-16(23)9-7-15/h6-13H,4-5,14H2,1-3H3,(H,24,28)(H,25,30)/t22-/m1/s1/f/h24-25H CCN(CC)S(=O)(=O)c1ccc(cc1)NC(=O)CN2C(=O)[C@@](NC2=O)(C)c3ccc(cc3)F C01[X(C22H25F1N4O5S1)] 168 C01 549 CCN(S(=O)(=O)c1ccc(cc1)NC(=O)CN1C(=O)N[C@](C1=O)(C)c1ccc(cc1)F)CC CCN(S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)CN1C(=O)N[C@](C1=O)(C)[C]1[CH][CH][C]([CH][CH]1)F)CC CCN(CC)[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)CN2C(=O)N[C@](C)([C]3[CH][CH][C](F)[CH][CH]3)C2=O InChIKey=CDMZGLILORUQOR-JOCHJYFZSA-N InChI=1S/C22H25FN4O5S/c1-4-26(5-2)33(31,32)18-12-10-17(11-13-18)24-19(28)14-27-20(29)22(3,25-21(27)30)15-6-8-16(23)9-7-15/h6-13H,4-5,14H2,1-3H3,(H,24,28)(H,25,30)/t22-/m1/s1 InChI=1/C22H25FN4O5S/c1-4-26(5-2)33(31,32)18-12-10-17(11-13-18)24-19(28)14-27-20(29)22(3,25-21(27)30)15-6-8-16(23)9-7-15/h6-13H,4-5,14H2,1-3H3,(H,24,28)(H,25,30)/t22-/m1/s1/f/h24-25H 3450.8221096586 -1936.7200231 1-A 31056.6810 125 424 549 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|3.445272|3.215885|4.915174|3.282418|2.644021|29.777664|6.584716|6.579274|6.859826|7.952340|13.694839|36.858105| |3.984693|3.679752|5.425865|3.387809|2.716905|33.657001|6.869591|7.903950|7.964706|6.906441|7.915274|13.668495|36.858105| |4.886071|4.762606|7.241000|4.135287|3.226676|49.407639|8.895030|11.600422|13.734264|7.944622|6.843564|7.909065|13.820044|36.858105| |2.871545|2.646967|3.911364|2.682302|2.233532|22.761127|5.192380|5.216213|4.557759|5.138063|7.734692|13.562917|7.989830|5.202596|53.358707| |2.489149|2.314587|3.431874|2.436376|2.066612|19.538988|4.625375|4.439913|3.676202|4.318735|6.280801|7.631316|5.157238|3.895329|19.052938|36.858105| |2.420188|2.281726|3.449031|2.515585|2.140536|19.512522|4.751354|4.330554|3.608376|4.484593|6.554813|6.484738|4.430519|3.594848|11.418215|15.952392|73.516695| |2.165526|2.005803|2.900841|2.057034|1.782272|16.277961|3.855022|3.805259|2.907262|3.231513|4.205056|5.034090|4.012972|3.141479|10.754752|12.455289|14.199615|36.858105| |1.932521|1.803950|2.614063|1.891051|1.661598|14.474069|3.495011|3.365908|2.501556|2.810254|3.529916|3.871217|3.160931|2.613583|7.110599|7.815808|12.603134|13.310520|53.358707| |1.760448|1.672497|2.441623|1.775858|1.581806|13.640081|3.354651|3.175635|2.316219|2.616889|3.215648|3.381495|2.795907|2.375968|5.813882|5.937929|10.732257|7.724770|18.938702|36.858105| |1.718884|1.651863|2.420821|1.747203|1.564569|13.742981|3.400338|3.221590|2.329492|2.620731|3.195762|3.360836|2.804320|2.392082|5.680971|5.473314|9.681135|6.635970|11.383043|16.031270|73.516695| |1.630053|1.550034|2.258078|1.668164|1.500371|12.405061|3.077893|2.876382|2.057362|2.322474|2.768233|2.813884|2.374240|2.075631|4.570466|4.394098|8.480144|5.129931|11.094524|12.418931|13.866129|36.858105| |1.711505|1.603620|2.318150|1.718605|1.534440|12.532520|3.074533|2.898015|2.083541|2.340505|2.793658|2.870189|2.428261|2.113655|4.693235|4.511605|8.562927|5.340815|11.772130|8.294911|9.786980|13.097442|53.358707| |1.908457|1.765055|2.543775|1.867320|1.642875|13.767844|3.326415|3.181764|2.340573|2.626251|3.221061|3.427652|2.851015|2.414519|5.905977|5.977781|10.631290|7.717389|18.661044|8.334434|9.887077|8.114495|19.095388|36.858105| |2.036174|1.851296|2.642787|1.941952|1.695169|14.074179|3.358933|3.248692|2.393348|2.657033|3.232005|3.480582|2.936946|2.486266|5.909610|5.601073|9.650022|6.684944|11.318130|5.570790|7.516204|5.442920|11.295552|15.997716|73.516695| |1.626768|1.565002|2.310045|1.729699|1.564194|12.707986|3.209265|2.911222|2.090695|2.406653|2.840578|2.758951|2.308027|2.057505|4.288540|4.045707|8.470528|4.174800|7.689459|7.630576|11.085418|12.393311|10.519493|5.699817|7.759096|36.858105| |1.451036|1.385513|2.000915|1.473155|1.340756|10.974880|2.725588|2.576816|1.786259|1.976088|2.292701|2.347451|2.045345|1.811743|3.734681|3.368378|6.220818|3.977930|7.532440|7.534643|11.011534|12.450937|10.434082|5.446708|7.361769|7.484464|36.858105| |1.377989|1.308478|1.871922|1.379449|1.259603|10.157834|2.509189|2.396773|1.637130|1.788680|2.048073|2.110464|1.871695|1.668178|3.326606|2.916705|5.288091|3.454347|6.238657|5.301147|7.902770|7.479402|9.177897|4.912045|7.084050|5.250401|13.731778|36.858105| |1.256625|1.198536|1.707067|1.255674|1.155855|9.260163|2.291421|2.200886|1.474391|1.594257|1.797812|1.851960|1.670082|1.503671|2.872647|2.443774|4.390132|2.843141|4.797830|4.001525|6.444513|4.978054|6.157494|3.648546|5.560374|3.985245|7.884417|13.732669|36.858105| |1.206531|1.159622|1.656188|1.215469|1.124157|9.048840|2.250912|2.157545|1.434637|1.549344|1.737967|1.783358|1.613843|1.459956|2.744424|2.312409|4.159177|2.652103|4.354332|3.762848|6.439658|4.435353|5.134511|3.154495|4.815778|3.763120|6.889060|8.016357|13.861526|36.858105| |1.251921|1.209696|1.739646|1.275114|1.178133|9.591130|2.397918|2.281645|1.528108|1.661828|1.874315|1.913993|1.716969|1.549721|2.951124|2.509281|4.550033|2.857092|4.707447|4.331508|7.783401|4.996147|5.291550|3.265916|4.878077|4.343984|7.882663|6.880182|7.917481|13.810865|36.858105| |1.371107|1.322275|1.913852|1.404504|1.287859|10.590541|2.648636|2.500045|1.709969|1.883726|2.160793|2.201012|1.936358|1.730056|3.445576|3.025332|5.565894|3.473817|6.033193|6.126335|10.820784|7.520800|6.866153|4.077964|5.811430|6.149799|13.662336|7.969714|6.879001|8.016576|13.788891|36.858105| |1.115338|1.074771|1.528843|1.121049|1.043021|8.336686|2.074954|1.998269|1.308848|1.402072|1.554674|1.594465|1.460781|1.332454|2.423712|2.001830|3.582568|2.263621|3.586901|3.000150|5.235464|3.387479|4.087810|2.602816|4.091701|3.002499|4.653242|5.307959|8.170705|14.337642|8.163995|5.312129|97.533100| |17.542303|8.851884|7.558143|4.535013|3.708688|29.890779|5.862959|7.504157|3.924047|3.274571|2.923051|2.983319|3.446928|4.056946|3.499050|2.250164|3.863745|2.002243|2.444424|1.637688|2.842184|1.522692|2.179928|1.779459|3.382184|1.510437|1.367750|1.307757|1.198900|1.150664|1.188460|1.293672|2.403419|0.500000| |17.560349|8.752364|9.312492|6.236148|4.501154|33.252956|6.638857|7.350719|4.543413|3.963219|3.472868|3.390683|3.727466|4.343796|3.892374|2.528669|4.434221|2.190295|2.689035|1.793959|3.085534|1.676777|2.416900|1.978393|3.783837|1.681049|1.484965|1.413043|1.283879|1.227199|1.270487|1.394640|2.547289|0.301739|0.500000| |17.579283|8.776343|9.203251|5.076296|3.782614|38.953247|7.063106|9.297451|5.776206|4.489802|3.943080|4.110063|5.024274|6.296837|4.555958|2.810501|4.766269|2.421557|2.884310|1.910958|3.319620|1.746536|2.497768|2.072591|3.939205|1.729126|1.546692|1.463544|1.329290|1.275268|1.326197|1.458598|2.643307|0.301324|0.301802|0.500000| |8.854746|17.572695|12.596914|7.271985|6.380808|38.924480|7.830671|9.241034|4.135311|3.463041|2.884083|2.749896|3.052469|3.757145|3.162519|2.074937|3.668456|1.819891|2.257989|1.547248|2.712288|1.448749|2.041054|1.635670|3.048666|1.468310|1.302238|1.235094|1.135705|1.099124|1.143315|1.244260|2.299759|0.214747|0.209590|0.173012|0.500000| |8.833358|17.672437|12.513176|5.649213|4.744644|49.632102|8.630581|14.512008|5.039411|3.826446|3.155185|3.107784|3.665039|4.839922|3.500811|2.230125|3.865310|1.951433|2.376440|1.624957|2.875030|1.497186|2.094780|1.692361|3.136552|1.504693|1.346542|1.271193|1.169109|1.135503|1.185928|1.292096|2.373977|0.212333|0.172636|0.210989|0.304793|0.500000| |4.821231|5.658208|12.406569|17.636990|8.875622|49.625032|13.114432|8.299349|5.893220|6.068442|4.439719|3.621079|3.582515|4.283353|3.971541|2.674907|5.008995|2.213835|2.777649|1.923175|3.363234|1.804967|2.521514|2.011037|3.696013|1.891816|1.578838|1.467481|1.328705|1.286699|1.356392|1.504042|2.658199|0.106575|0.144943|0.126173|0.145018|0.127478|0.500000| |6.556819|7.349333|12.559392|17.581328|8.830507|38.832166|8.761884|7.487326|4.679987|4.423455|3.589329|3.178249|3.266872|3.852074|3.602306|2.418927|4.428175|2.057398|2.583143|1.765749|3.057596|1.669403|2.369642|1.898241|3.553428|1.721732|1.473091|1.388356|1.261805|1.214314|1.266748|1.394250|2.519355|0.140873|0.223665|0.150694|0.205575|0.146027|0.305044|0.500000| |3.723422|4.498374|7.576526|8.847344|17.536358|30.400778|8.335362|6.162843|3.445253|3.412373|2.818064|2.462473|2.474300|2.845748|2.880591|1.992648|3.710410|1.725668|2.215673|1.555062|2.722021|1.490327|2.078947|1.623599|2.978959|1.564527|1.332015|1.253787|1.150547|1.117455|1.169156|1.277323|2.333433|0.090459|0.111366|0.091506|0.138163|0.105402|0.213250|0.213809|0.500000| |4.471267|6.125595|9.402911|8.784385|17.555469|34.032446|8.515372|7.318345|3.545758|3.254836|2.677216|2.423967|2.537454|3.008703|2.821103|1.911577|3.479978|1.670956|2.118533|1.478562|2.599430|1.403518|1.958622|1.541086|2.836464|1.451970|1.262782|1.192866|1.099098|1.068622|1.115707|1.213551|2.238700|0.110148|0.126181|0.104585|0.215401|0.141906|0.173248|0.209528|0.301466|0.500000| |3.783323|5.021167|9.332282|8.842050|17.608481|40.664711|12.381116|8.052143|4.010874|3.791501|2.995945|2.614724|2.685101|3.209276|2.999277|2.038664|3.758533|1.757457|2.229611|1.572798|2.788881|1.486433|2.048960|1.605260|2.917467|1.555643|1.331687|1.245590|1.145567|1.119923|1.178761|1.287774|2.340178|0.091112|0.105249|0.095309|0.147349|0.124105|0.213144|0.173391|0.300373|0.300801|0.500000| |3.656450|3.909601|7.264288|5.411939|4.170966|47.076227|13.147917|8.153006|8.931046|17.754905|8.962604|5.660768|4.972910|5.653625|5.659290|3.747841|7.220506|2.884451|3.534148|2.467485|4.393862|2.237024|3.049627|2.460517|4.396493|2.369758|1.910622|1.729023|1.546121|1.507041|1.618301|1.829919|3.075531|0.084172|0.103107|0.108644|0.094720|0.099739|0.200905|0.128748|0.106799|0.096669|0.119274|0.500000| |2.987549|2.908827|4.693067|3.431977|2.802130|27.774685|6.889066|5.737072|5.644857|8.936661|17.835394|8.902663|5.638963|4.945898|9.538013|6.865524|15.066691|4.434953|5.283426|3.597531|6.294549|3.116314|4.241586|3.555004|6.206903|3.292281|2.517288|2.216476|1.924631|1.858396|2.018305|2.360031|3.709847|0.071678|0.085342|0.092176|0.071581|0.075889|0.112811|0.091091|0.074723|0.069014|0.077598|0.216314|0.500000| |3.661217|3.314791|4.656411|2.925754|2.410119|27.836916|5.766209|6.928705|5.662006|4.968200|5.631782|8.883534|17.701552|8.966215|10.027225|4.832837|7.088336|4.067314|4.277223|2.748974|4.905686|2.319744|3.242551|2.815928|5.183494|2.207912|2.024743|1.868241|1.674758|1.616400|1.710689|1.916557|3.301322|0.091471|0.094252|0.127786|0.077589|0.093508|0.084059|0.079558|0.061338|0.063633|0.066016|0.107846|0.123913|0.500000| |5.164399|5.102134|7.118074|3.891092|3.127594|47.132196|8.206119|13.351698|8.914474|5.651406|4.940098|5.635042|8.942949|17.756223|5.744485|3.280098|5.368539|2.773609|3.178984|2.134886|3.830001|1.880937|2.608239|2.171185|3.984835|1.854305|1.666577|1.547847|1.407413|1.369076|1.446181|1.598438|2.830422|0.122876|0.120067|0.187276|0.110064|0.155027|0.106800|0.101171|0.075775|0.083338|0.086488|0.124313|0.107464|0.216358|0.500000| |2.791737|2.548141|3.666714|2.478423|2.085741|21.195308|4.767131|5.022205|4.096869|4.301727|5.753901|9.368094|7.696052|4.946461|26.046616|9.478402|10.878901|7.771345|6.732222|4.003560|7.009543|3.145781|4.418643|4.091080|7.369798|2.872598|2.645400|2.391445|2.085058|1.991352|2.125000|2.449160|3.979092|0.070635|0.076185|0.091067|0.062194|0.069718|0.073358|0.068262|0.054714|0.054455|0.057114|0.098331|0.143361|0.236396|0.116991|0.500000| |2.054097|1.925478|2.778803|1.950014|1.705137|15.835164|3.759217|3.759419|2.803874|3.059918|3.886351|4.690506|3.898104|3.064944|9.551542|8.872834|11.116885|17.607316|12.644280|7.233472|12.987450|4.658468|6.110790|5.734177|8.817412|3.828520|3.852076|3.314164|2.800809|2.678842|2.930521|3.527859|5.175961|0.053027|0.056987|0.063778|0.048526|0.052644|0.058000|0.053683|0.045653|0.044556|0.047078|0.075917|0.111394|0.112267|0.076108|0.207542|0.500000| |2.227469|2.026376|2.881541|2.033199|1.756390|15.912853|3.710876|3.751987|2.820479|3.050159|3.860039|4.742290|3.988933|3.111827|9.755427|8.837838|10.900871|17.616970|12.630476|5.760458|8.822647|4.355206|6.623480|7.209136|12.974188|3.557331|3.548885|3.246273|2.708858|2.489225|2.609053|3.075342|4.842994|0.057669|0.062632|0.069570|0.051057|0.054738|0.060079|0.057103|0.047175|0.046078|0.047747|0.075228|0.109139|0.116372|0.077419|0.218749|0.300195|0.500000| |1.674589|1.568033|2.264346|1.695646|1.520050|12.106654|2.980751|2.789301|1.988914|2.233367|2.621879|2.646636|2.261157|1.998464|4.194862|3.892242|7.545818|4.326106|8.324396|5.892953|7.747032|8.831710|26.041719|9.409064|13.121855|6.996953|6.313844|6.127260|4.287410|3.530643|3.543040|4.392733|6.449307|0.043597|0.048609|0.049483|0.040968|0.041602|0.050746|0.047975|0.042305|0.039605|0.041267|0.060024|0.081270|0.061289|0.050501|0.080369|0.102448|0.113387|0.500000| |1.563298|1.518813|2.248966|1.677495|1.527757|12.503975|3.183675|2.876774|2.044308|2.347026|2.741470|2.650683|2.235125|2.006329|4.066856|3.735858|7.686002|3.818093|6.614014|6.852847|11.650305|8.772671|7.625962|4.543695|6.417959|17.621371|6.831666|4.706826|3.803541|3.815019|4.680442|6.761235|6.898763|0.040343|0.044582|0.046106|0.039600|0.040782|0.050960|0.045999|0.042355|0.039384|0.042524|0.064521|0.087787|0.059373|0.050376|0.076020|0.101769|0.089762|0.140672|0.500000| |1.538833|1.480448|2.176167|1.642325|1.496612|11.837840|2.996983|2.714305|1.916933|2.188134|2.526871|2.441240|2.078814|1.878565|3.717268|3.383753|6.955309|3.481344|6.168153|5.535590|8.306343|8.828849|9.401474|4.916459|7.076136|17.562657|6.821891|5.321555|4.100785|3.798942|4.214668|5.573381|6.871804|0.039855|0.044368|0.045088|0.038846|0.039445|0.049707|0.045628|0.041850|0.038682|0.041229|0.060403|0.080379|0.055357|0.047386|0.069882|0.088827|0.085784|0.200036|0.301168|0.500000| |1.773107|1.704481|2.540305|1.913694|1.714650|13.980642|3.539466|3.161449|2.329205|2.741493|3.295383|3.123799|2.548496|2.266018|4.823458|4.675348|10.622833|4.481279|7.939055|7.078930|10.358052|8.796455|9.675148|5.935041|8.308921|17.574657|5.472008|4.219207|3.312296|3.120841|3.515241|4.656182|5.791795|0.045358|0.051157|0.052447|0.044265|0.045248|0.058760|0.052895|0.047689|0.043899|0.047281|0.075248|0.109714|0.066656|0.056039|0.087196|0.110469|0.104790|0.183508|0.301097|0.299428|0.500000| |1.420554|1.338911|1.908439|1.409608|1.282517|10.272402|2.524551|2.418650|1.657919|1.809298|2.074065|2.144010|1.902169|1.692396|3.386728|2.971801|5.373229|3.528944|6.405371|4.983837|7.166705|6.922526|10.613137|5.528836|8.161189|4.904062|8.914483|17.765331|8.973720|5.698257|4.959723|5.655988|9.632328|0.037490|0.040649|0.041904|0.035124|0.036003|0.041588|0.039652|0.035511|0.033774|0.035050|0.048472|0.062218|0.052803|0.043611|0.067701|0.091272|0.094638|0.208676|0.116615|0.140652|0.114894|0.500000| |1.208043|1.149380|1.628340|1.198469|1.105885|8.780184|2.167046|2.092549|1.389357|1.492462|1.670303|1.723478|1.568901|1.419264|2.653965|2.225365|3.975730|2.570354|4.226381|3.371340|5.442560|4.055684|5.365511|3.282897|5.185304|3.355635|5.612086|8.853453|17.742284|8.970632|5.649480|4.957243|16.698373|0.032149|0.034316|0.035402|0.030340|0.031141|0.035075|0.033566|0.030611|0.029308|0.030375|0.040220|0.049328|0.043849|0.037083|0.053806|0.070000|0.069445|0.107123|0.088269|0.097161|0.080058|0.214824|0.500000| 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