Version2.1 2020-12-15T01:22:57Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 25-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](c1ccc(cc1)F)NC(=O)[C@H](C)OC(=O)c2ccccc2C(=O)N(C)c3ccccc3 C26864509 RHF 6-31G(d) (6D,7F) C[C@H](c1ccc(cc1)F)NC(=O)[C@H](C)OC(=O)c2ccccc2C(=O)N(C)c3ccccc3 C01[X(C26H25F1N2O4)] 168 C1 545 O=C([C@@H](OC(=O)c1ccccc1C(=O)N(c1ccccc1)C)C)N[C@@H](c1ccc(cc1)F)C O=C([C@@H](OC(=O)c1ccccc1C(=O)N(c1ccccc1)C)C)N[C@@H](c1ccc(cc1)F)C C[C@@H](NC(=O)[C@H](C)OC(=O)c1ccccc1C(=O)N(C)c2ccccc2)c3ccc(F)cc3 InChIKey=IONWQXFQPZXKBU-MSOLQXFVSA-N InChI=1S/C26H25FN2O4/c1-17(19-13-15-20(27)16-14-19)28-24(30)18(2)33-26(32)23-12-8-7-11-22(23)25(31)29(3)21-9-5-4-6-10-21/h4-18H,1-3H3,(H,28,30)/t17-,18+/m1/s1 InChI=1/C26H25FN2O4/c1-17(19-13-15-20(27)16-14-19)28-24(30)18(2)33-26(32)23-12-8-7-11-22(23)25(31)29(3)21-9-5-4-6-10-21/h4-18H,1-3H3,(H,28,30)/t17-,18+/m1/s1/f/h28H C[C@H](c1ccc(cc1)F)NC(=O)[C@H](C)OC(=O)c2ccccc2C(=O)N(C)c3ccccc3 C01[X(C26H25F1N2O4)] 168 C01 545 O=C([C@@H](OC(=O)c1ccccc1C(=O)N(c1ccccc1)C)C)N[C@@H](c1ccc(cc1)F)C O=C([C@@H](OC(=O)[C]1[CH][CH][CH][CH][C]1C(=O)N([C]1[CH][CH][CH][CH][CH]1)C)C)N[C@@H]([C]1[CH][CH][C]([CH][CH]1)F)C C[C@@H](NC(=O)[C@H](C)OC(=O)[C]1[CH][CH][CH][CH][C]1C(=O)N(C)[C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][C](F)[CH][CH]3 InChIKey=IONWQXFQPZXKBU-MSOLQXFVSA-N InChI=1S/C26H25FN2O4/c1-17(19-13-15-20(27)16-14-19)28-24(30)18(2)33-26(32)23-12-8-7-11-22(23)25(31)29(3)21-9-5-4-6-10-21/h4-18H,1-3H3,(H,28,30)/t17-,18+/m1/s1 InChI=1/C26H25FN2O4/c1-17(19-13-15-20(27)16-14-19)28-24(30)18(2)33-26(32)23-12-8-7-11-22(23)25(31)29(3)21-9-5-4-6-10-21/h4-18H,1-3H3,(H,28,30)/t17-,18+/m1/s1/f/h28H 3146.1312103107 -1506.9719735 1-A 23075.9118 118 427 545 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.31829 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|5.984296|7.734019|0.203148|5.170605|4.196244|3.291832|3.047150|3.344811|4.301108|5.688380|19.199133|36.858105| |5.865015|6.806802|0.206462|4.519313|3.862102|3.035073|2.758749|2.953417|3.696099|5.217323|11.545995|15.896759|73.516695| |4.217374|4.999422|0.130195|3.973829|3.367106|2.815359|2.687896|2.953957|3.605107|5.169127|10.725846|12.467281|14.143310|36.858105| |3.863266|4.765276|0.122200|4.085076|3.499309|2.976900|2.869669|3.154038|3.788726|5.522918|10.133202|8.827732|10.570566|17.637250|0.500000| |3.964243|4.207980|0.105965|3.436578|2.874504|2.472073|2.433371|2.735449|3.305980|4.750816|8.094353|7.578857|10.493386|12.494572|0.245775|36.858105| |3.460142|3.989398|0.111502|3.259828|2.921793|2.482777|2.334366|2.485877|2.923873|4.578979|7.337889|8.086346|12.739184|13.473739|0.259680|7.917693|73.516695| |2.833530|3.244835|0.090516|2.813174|2.591410|2.269989|2.152370|2.266715|2.584107|4.299616|5.677469|5.371393|8.592359|8.072821|0.213666|6.002554|25.633483|36.858105| |2.671459|3.071634|0.083666|2.762259|2.542821|2.269643|2.186887|2.315102|2.603958|4.399276|5.389329|4.704629|7.188698|7.106526|0.225752|5.701511|15.285176|15.966291|73.516695| |2.457542|2.749837|0.078772|2.408793|2.277997|2.017541|1.898168|1.965626|2.202959|3.841353|4.506290|4.133089|7.241038|5.192798|0.135087|4.306658|14.499606|12.791162|14.260570|36.858105| |2.512340|2.784726|0.082079|2.397017|2.289739|2.007475|1.862545|1.912350|2.151148|3.759745|4.412672|4.107715|7.781497|4.637772|0.115556|3.850501|12.511798|7.632107|9.441982|13.690526|36.858105| |2.168746|2.360989|0.069824|2.074719|2.013577|1.792997|1.665203|1.694023|1.876336|3.402508|3.605813|3.201044|6.112323|3.471279|0.088955|3.037314|8.288823|5.054722|7.110839|7.914625|13.778126|36.858105| |1.910087|2.070147|0.060324|1.859469|1.810927|1.639533|1.537905|1.563068|1.709298|3.175645|3.155414|2.719041|5.026040|3.013949|0.079593|2.714243|6.887885|4.472120|6.737624|6.875315|7.964244|13.759978|36.858105| |1.884836|2.054292|0.058934|1.863470|1.803531|1.643542|1.556451|1.590491|1.733627|3.221653|3.186621|2.724485|4.869014|3.149082|0.085101|2.859498|7.165465|5.060338|7.959699|7.942609|6.887002|7.932141|13.753431|36.858105| |2.095835|2.313985|0.065712|2.085848|1.993530|1.803941|1.714011|1.766948|1.942976|3.520378|3.700527|3.216972|5.587390|3.937034|0.107400|3.501309|9.378362|7.627475|11.761470|13.655240|7.894224|6.832695|7.913903|13.740986|36.858105| |1.969500|2.165302|0.060276|1.990785|1.892749|1.737527|1.677038|1.740207|1.894783|3.471179|3.478478|2.925870|4.918934|3.664041|0.104318|3.408159|7.963923|6.398378|12.328427|7.431965|4.979194|4.431931|5.056974|7.686549|12.563562|36.858105| |1.915492|2.067874|0.056974|1.897027|1.785062|1.642612|1.600554|1.676146|1.826651|3.319705|3.315579|2.777164|4.670404|3.491429|0.097693|3.453473|7.334203|5.487737|10.562515|5.910523|4.286282|3.866020|4.329514|6.026896|8.144785|15.923272|73.516695| |1.865017|2.072974|0.057665|1.949139|1.877051|1.745848|1.688352|1.737013|1.864783|3.522937|3.297672|2.690026|4.472935|3.285477|0.097401|3.000916|6.776505|5.180583|10.762282|5.529916|4.062587|3.712391|4.204720|5.889680|7.732059|13.986301|15.024102|53.358707| |1.909859|2.164931|0.060900|2.057359|2.016072|1.879124|1.796554|1.822274|1.945422|3.748981|3.419070|2.759083|4.586553|3.274862|0.099062|2.853483|6.720237|5.008976|10.136399|5.309476|4.096424|3.743041|4.114685|5.330696|6.560662|7.676833|9.466693|17.812354|36.858105| |1.737620|1.913715|0.052569|1.827243|1.754656|1.654107|1.622642|1.677140|1.780669|3.417827|3.023410|2.404426|3.960274|2.911833|0.087433|2.760577|5.677059|4.070626|8.722059|4.041503|3.161627|2.921796|3.238802|4.199423|5.038573|7.953750|12.498044|18.099724|7.804237|36.858105| |1.543701|1.683576|0.046416|1.619620|1.568588|1.492611|1.466545|1.506203|1.583216|3.119621|2.606451|2.051530|3.427662|2.406849|0.071199|2.307986|4.650771|3.186790|6.454307|3.270280|2.698443|2.590534|2.926672|3.698460|4.044292|5.618324|9.420293|10.659838|5.847623|13.764261|36.858105| |1.445515|1.565360|0.042865|1.520996|1.471852|1.413840|1.402610|1.443691|1.504377|3.007104|2.404905|1.864094|3.105232|2.163139|0.064143|2.111534|4.067765|2.699055|5.460059|2.696212|2.282205|2.189384|2.420442|2.929994|3.170479|4.136022|7.356213|6.997788|4.258672|7.937618|13.741870|36.858105| |1.492330|1.614546|0.043770|1.578026|1.515886|1.461225|1.464042|1.518770|1.578795|3.142174|2.493867|1.912890|3.147716|2.235715|0.067064|2.212687|4.102548|2.692787|5.571874|2.588141|2.185747|2.057149|2.218572|2.640595|2.935638|3.798149|6.933121|6.167810|3.828628|6.872016|7.938908|13.760812|36.858105| |1.665836|1.814654|0.048829|1.768539|1.682097|1.611882|1.619417|1.694779|1.774759|3.447719|2.852585|2.190210|3.546621|2.624342|0.080142|2.603491|4.759265|3.168206|6.850636|2.925699|2.412521|2.212912|2.346979|2.807861|3.259481|4.331014|7.933312|6.986055|4.251436|7.947368|6.884091|7.945289|13.736912|36.858105| |1.821453|2.006601|0.054285|1.929473|1.831385|1.732029|1.720563|1.798909|1.908737|3.621350|3.207773|2.513262|4.051293|3.098549|0.095377|3.000955|5.776221|4.052098|9.210924|3.704072|2.919955|2.628246|2.797484|3.458161|4.229286|6.126178|10.709605|10.593601|5.824153|13.736011|7.936900|6.870009|7.927854|13.764416|36.858105| |17.601666|8.847216|0.217036|5.487396|4.245500|3.317565|3.110853|3.488667|4.618176|5.771285|9.553782|6.470432|12.536873|4.456170|0.107847|4.268829|6.644770|2.984207|4.884453|2.611085|2.713962|2.331578|2.028069|1.983440|2.200981|2.042483|3.546337|2.594615|1.935754|1.762199|1.564027|1.457110|1.496824|1.668287|1.834499|0.500000| |17.559178|8.821398|0.214235|6.849500|5.289906|4.076988|3.789182|4.224728|5.625049|6.851446|7.610423|4.601198|8.352132|3.438069|0.089218|3.237636|5.241397|2.479106|4.168871|2.202637|2.273238|2.000894|1.770943|1.736222|1.903952|1.788608|3.088702|2.321243|1.754567|1.593910|1.429814|1.343645|1.382689|1.529815|1.660850|0.300684|0.500000| |17.564460|8.760809|0.173973|6.725210|4.635883|3.734383|3.734079|4.565092|6.590349|6.768145|9.414787|5.308946|8.697891|4.071340|0.105435|4.062598|5.804121|2.720193|4.652592|2.336801|2.342477|2.028530|1.811240|1.807843|2.018118|1.928950|3.369226|2.490154|1.855435|1.725506|1.533327|1.446340|1.505514|1.686694|1.829432|0.300918|0.300879|0.500000| |4.921582|7.017881|0.229583|8.918973|17.715551|8.959825|5.692646|4.956738|5.661103|9.623525|7.080951|4.235817|7.246359|3.341420|0.094777|2.797087|5.326208|2.646714|4.532793|2.365983|2.423637|2.138176|1.903381|1.873429|2.056031|1.921334|3.197462|2.586856|2.058193|1.755804|1.572188|1.464868|1.495207|1.650763|1.809393|0.116566|0.139840|0.115739|0.500000| |3.342395|4.074210|0.114270|5.604957|8.848495|17.741981|8.966495|5.647662|4.957601|16.699675|4.710664|2.899385|4.852243|2.522941|0.073884|2.217093|4.059484|2.116310|3.755142|1.913101|1.914356|1.730338|1.588991|1.586838|1.725214|1.657922|2.775548|2.281693|1.817933|1.587354|1.443064|1.367416|1.405610|1.538037|1.648503|0.080287|0.096479|0.086903|0.214236|0.500000| |3.718665|4.061257|0.096100|5.602598|4.958901|5.649186|8.959844|17.740976|8.855841|16.713499|5.093936|2.962698|4.667900|2.703405|0.080276|2.576181|4.065716|2.110961|3.870514|1.836274|1.774361|1.580916|1.471248|1.504832|1.668787|1.661586|2.866705|2.262415|1.729302|1.623286|1.464564|1.415706|1.499105|1.670905|1.753356|0.085962|0.101014|0.113045|0.107624|0.124663|0.500000| |6.449374|6.929880|0.140042|8.884142|5.657183|4.955155|5.694351|8.982935|17.711166|9.634061|8.592464|4.425024|6.652974|3.786544|0.109151|3.642485|5.324801|2.629022|4.727093|2.219664|2.151608|1.869751|1.706718|1.738911|1.958119|1.923045|3.332990|2.553438|1.927620|1.801352|1.597356|1.522365|1.606913|1.815541|1.947209|0.136332|0.155123|0.222056|0.124118|0.107599|0.214854|0.500000| |6.015813|8.988926|0.187257|7.618929|5.418602|4.256068|4.124920|4.851192|6.807820|7.349770|26.081056|9.394134|10.884614|7.551110|0.234068|5.854011|8.980937|4.148738|7.388609|3.223690|3.051940|2.510065|2.241021|2.304329|2.700938|2.604826|4.413247|3.414144|2.606414|2.330664|1.996744|1.852478|1.941696|2.245248|2.517728|0.148247|0.130056|0.165636|0.135046|0.098298|0.115836|0.195515|0.500000| |3.978336|3.996291|0.103069|3.187547|2.692843|2.309679|2.255767|2.512667|3.024960|4.424471|7.143862|6.943506|11.047413|8.862337|0.173799|17.586375|12.797826|5.324397|8.425000|4.169025|3.923284|3.124285|2.748690|2.829215|3.375421|3.190562|5.811204|3.762290|2.616907|2.525782|2.149522|1.965945|2.035903|2.348299|2.680977|0.125372|0.090824|0.111613|0.073794|0.057960|0.065735|0.092147|0.134558|0.500000| |4.349548|4.499438|0.107786|3.735403|3.021663|2.609737|2.624181|3.039217|3.740585|5.088649|8.642426|6.881706|9.343125|8.821111|0.210994|17.566532|10.122772|4.627143|8.231963|3.499257|3.190140|2.604855|2.357953|2.473815|2.955261|2.933430|5.292188|3.627747|2.563348|2.514837|2.132502|1.985228|2.104886|2.471396|2.774255|0.125945|0.096938|0.130806|0.079626|0.064105|0.080229|0.119559|0.181933|0.300160|0.500000| |3.248068|3.451355|0.088476|2.961028|2.546785|2.244109|2.226453|2.479004|2.900249|4.422727|6.272664|5.518508|8.123669|8.867594|0.214123|17.595026|12.655331|6.361629|11.602334|4.508708|3.812612|3.038783|2.794330|3.035306|3.800858|3.875123|7.215994|4.557185|3.069289|3.119637|2.563875|2.341986|2.476516|2.968538|3.463563|0.095447|0.076173|0.092888|0.068896|0.056548|0.065796|0.087896|0.131565|0.299850|0.300728|0.500000| |2.865001|3.190484|0.095813|2.662935|2.525965|2.171614|1.995580|2.053131|2.344474|3.983720|5.057882|4.928794|9.944447|5.232555|0.124263|4.182106|14.359486|7.095045|8.781754|8.935635|17.758837|8.918133|5.656405|4.962601|5.636002|4.062600|6.450463|4.693502|3.528229|2.795586|2.401757|2.074726|2.016949|2.235006|2.659747|0.087418|0.071470|0.072875|0.075021|0.057181|0.052446|0.065020|0.094148|0.120971|0.095876|0.109507|0.500000| |2.141010|2.306838|0.069066|2.021853|1.976115|1.757184|1.622675|1.642515|1.817386|3.318421|3.439176|3.024190|5.940508|3.138922|0.079955|2.772313|7.181570|4.116631|5.952455|5.636730|8.930850|17.728883|8.904179|5.640908|4.931935|3.546017|5.669793|4.190094|3.140723|2.511429|2.268419|1.953143|1.843972|1.968503|2.291484|0.064298|0.055438|0.055183|0.058792|0.047320|0.042496|0.050125|0.065761|0.080363|0.067093|0.075677|0.214949|0.500000| |1.746553|1.875876|0.054720|1.699603|1.666365|1.520209|1.427389|1.444435|1.568039|2.966407|2.811295|2.379939|4.419303|2.583172|0.068574|2.364231|5.676709|3.570815|5.567351|4.953218|5.655970|8.914647|17.717200|8.933602|5.641160|4.133281|6.526927|4.902246|3.545873|2.889430|2.702376|2.266543|2.062059|2.142703|2.497752|0.051390|0.045405|0.046064|0.048689|0.041162|0.037880|0.043418|0.055494|0.066819|0.057999|0.067362|0.124214|0.214431|0.500000| |1.713113|1.855327|0.052913|1.705060|1.656018|1.525647|1.453760|1.483286|1.601762|3.033221|2.851166|2.387136|4.234837|2.738223|0.075047|2.540984|5.958468|4.117516|6.869511|5.648983|4.959812|5.645514|8.919751|17.721943|8.937641|7.210048|10.555127|8.129377|5.170678|4.409900|4.091771|3.182470|2.779982|2.875694|3.490309|0.049766|0.044090|0.045949|0.047544|0.041067|0.039220|0.044658|0.057748|0.069575|0.062113|0.075537|0.107697|0.124099|0.215674|0.500000| |1.741502|1.961315|0.055184|1.889912|1.870549|1.767028|1.694753|1.706589|1.798604|3.575664|3.039740|2.407179|4.029859|2.779482|0.083737|2.468088|5.542909|3.900855|7.734497|4.128983|3.400476|3.233541|3.603106|4.494984|4.995239|5.769415|7.846980|12.493373|17.609757|7.264721|6.347206|4.608431|3.968112|4.166862|5.317360|0.048787|0.044844|0.047110|0.052986|0.047877|0.045211|0.049329|0.064451|0.063389|0.062700|0.073236|0.082954|0.077486|0.089910|0.128273|0.500000| |2.056728|2.371074|0.066252|2.272895|2.224123|2.072512|1.983701|2.014504|2.151618|4.120038|3.798552|3.026936|4.909982|3.635788|0.114646|3.087643|7.234690|5.371349|11.680145|5.098721|3.945465|3.459769|3.600184|4.398369|5.573027|6.335494|8.433320|12.304919|17.564231|6.795216|4.989356|3.926253|3.750959|4.364284|5.995200|0.057369|0.052198|0.055597|0.062683|0.055418|0.052934|0.059003|0.081862|0.076853|0.077598|0.091782|0.097994|0.081995|0.086343|0.114792|0.300384|0.500000| |1.953365|2.218897|0.063360|2.084116|2.055255|1.897773|1.791961|1.807184|1.941063|3.721934|3.480273|2.856449|4.846332|3.326839|0.098081|2.841930|7.101529|5.267753|9.681366|6.187026|4.875024|4.532430|5.041302|6.509421|7.694998|7.175333|8.801704|12.377632|17.658759|5.677254|4.635352|3.524090|3.178262|3.462880|4.495657|0.055382|0.049960|0.052142|0.059060|0.051184|0.047292|0.053165|0.072409|0.073581|0.070229|0.083278|0.112851|0.103250|0.117561|0.165707|0.302235|0.300517|0.500000| |1.485181|1.616496|0.044923|1.550459|1.511107|1.436370|1.402398|1.431856|1.504980|2.985698|2.480682|1.962108|3.320462|2.269334|0.066278|2.160690|4.450350|3.028892|5.917953|3.237387|2.723411|2.687559|3.123112|3.975876|4.104296|5.391726|8.776135|9.843762|5.737838|8.949925|17.716794|8.887346|5.640239|4.957803|5.652530|0.041940|0.038380|0.040748|0.042357|0.038762|0.038551|0.042011|0.052297|0.056603|0.055272|0.065832|0.066637|0.065401|0.081400|0.128083|0.181463|0.128615|0.133289|0.500000| |1.337928|1.441233|0.039578|1.404224|1.365364|1.317090|1.306406|1.339289|1.389123|2.815172|2.190502|1.691935|2.841246|1.933315|0.056849|1.891356|3.631505|2.368873|4.684366|2.397862|2.075177|2.021976|2.244261|2.668118|2.798798|3.489946|6.220669|5.679026|3.616897|5.648412|8.921027|17.714981|8.911242|5.645918|4.950274|0.037464|0.034737|0.037155|0.037812|0.035537|0.036543|0.038974|0.046645|0.049381|0.049642|0.057665|0.052604|0.050620|0.059334|0.081407|0.110674|0.092278|0.086183|0.214431|0.500000| |1.405690|1.511210|0.040865|1.486507|1.429471|1.387230|1.398113|1.450705|1.497645|3.020384|2.313358|1.757993|2.899572|2.027408|0.060569|2.024735|3.675460|2.361106|4.810803|2.265504|1.949606|1.844525|1.974892|2.303569|2.522473|3.139299|5.774354|4.911452|3.166533|4.951207|5.644769|8.914975|17.713748|8.906289|5.641447|0.039054|0.036329|0.039546|0.039036|0.037122|0.040021|0.042395|0.050045|0.051997|0.054137|0.062459|0.050470|0.046421|0.051463|0.067165|0.091471|0.087121|0.075108|0.123976|0.214728|0.500000| |1.693799|1.838448|0.048990|1.804378|1.704523|1.640833|1.666174|1.758107|1.834462|3.554503|2.892340|2.190536|3.516375|2.618859|0.080533|2.643116|4.617464|2.996642|6.476856|2.700101|2.256082|2.054539|2.141848|2.507870|2.908273|3.700595|6.859554|5.665052|3.607327|5.652082|4.957540|5.648353|8.909381|17.714426|8.933899|0.046868|0.043146|0.048062|0.046059|0.043286|0.048534|0.052469|0.063845|0.065674|0.070985|0.083869|0.058973|0.051225|0.054425|0.070330|0.097154|0.105987|0.084104|0.107603|0.124104|0.214763|0.500000| 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