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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 9.8622 7.2641 10.8327 8.9962 13.8932 6.3981 4.666 12.3109 11.6418 10.7282 11.8109 13.3054 9.8622 8.1301 8.1301 8.9962 8.9962 7.2641 8.9962 5.5321 9.8622 8.1301 4.666 9.8622 8.1301 5.5321 8.9962 3.8 3.8 2.9061 2.9061 2 2 12.5331 12.1433 11.3318 10.2082 11.6193 12.3773 10.372 13.8627 13.1345 8.1301 7.9181 7.5196 14.5098 13.641 8.3762 8.9962 9.6162 9.2082 9.6067 6.3981 10.3991 7.5932 4.666 10.3991 7.5932 6.069 8.9962 2.9132 2.9132 1.4643 1.4643 -0.1964 -2.6963 -2.6909 -1.6964 -2.7372 -1.1964 -3.1963 -2.0328 -1.2896 -1.6964 -2.8988 -1.9282 -1.1964 -1.1964 -0.1964 -2.6963 0.3036 -1.6964 1.3036 -1.6964 1.8036 1.8036 -1.1964 2.8037 2.8037 -2.6963 3.3036 -1.6964 -2.6963 -1.1617 -3.231 -1.6755 -2.7172 -1.4539 -0.9252 -0.7527 -2.034 -3.4884 -3.151 -3.1057 -1.6564 -1.3322 -1.8164 0.3863 -0.304 -2.6724 -3.3036 -2.6963 -3.3164 -2.6963 -0.279 0.4113 -0.5764 1.4936 1.4936 -0.5764 3.1136 3.1136 -3.0064 3.9236 -0.5417 -3.851 -1.3635 -3.0292 8 8 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 10 14 19 19 20 20 21 22 23 24 25 28 28 29 30 31 32 26 29 12 13 4 21 22 23 26 24 25 28 27 27 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 653 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000001600000003C6080000000000000B1F400001E00100000000D28C19E043EC0F3C81000A8033577540082802031122008D8A1B874980860F2C0D1B1942008609600C8C8071889808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R)-4-(aminomethyl)-N-methyl-N-[(1R)-3-phenyl-1-(3-quinolylcarbamoyl)propyl]pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R)-4-(aminomethyl)-N-methyl-N-[(2R)-1-oxo-4-phenyl-1-(3-quinolinylamino)butan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,4<I>R</I>)-4-(aminomethyl)-<I>N</I>-methyl-<I>N</I>-[(2<I>R</I>)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R)-4-(aminomethyl)-N-methyl-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R)-4-(aminomethyl)-N-methyl-N-[(2R)-1-oxidanylidene-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R)-4-(aminomethyl)-N-methyl-N-[(1R)-3-phenyl-1-(3-quinolylcarbamoyl)propyl]pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H31N5O2/c1-31(26(33)23-13-19(15-27)16-28-23)24(12-11-18-7-3-2-4-8-18)25(32)30-21-14-20-9-5-6-10-22(20)29-17-21/h2-10,14,17,19,23-24,28H,11-13,15-16,27H2,1H3,(H,30,32)/t19-,23+,24-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RJMMOJMJDMQRNW-VEXUSMLFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.24777525 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H31N5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C(CCC1=CC=CC=C1)C(=O)NC2=CC3=CC=CC=C3N=C2)C(=O)C4CC(CN4)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN([C@H](CCC1=CC=CC=C1)C(=O)NC2=CC3=CC=CC=C3N=C2)C(=O)[C@@H]4C[C@@H](CN4)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 100 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.24777525 33 3 3 0 0 0 0 0 1 -1