70176377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 15 15 15 16 16 16 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 29 30 30 31 31 32 32 33 13 17 10 11 40 13 14 43 12 45 46 17 19 51 26 29 9 11 12 34 10 35 36 13 37 38 39 41 42 15 17 44 16 47 48 18 49 50 20 21 22 52 53 23 54 24 55 25 26 27 56 27 57 28 58 59 60 29 30 31 32 61 33 62 33 63 64 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 8 9 11 12 34 1 1 10 3 9 13 37 1 1 14 4 17 15 44 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 10.7282 8.1301 12.5078 9.8622 14.0782 7.2641 4.666 12.6769 11.6988 11.5942 13.1769 13.0837 10.7282 8.9962 8.9962 9.8622 8.1301 9.8622 6.3981 8.9962 10.7282 5.5321 8.9962 10.7282 4.666 5.5321 9.8622 3.8 3.8 2.9061 2.9061 2 2 12.2867 11.634 11.0788 11.6267 13.5918 13.6785 12.6367 13.1269 12.4821 9.8622 9.5331 14.3303 14.4426 8.3856 8.7841 10.4728 10.0742 7.2641 6.7966 5.9996 8.4592 11.2651 8.4592 11.2651 4.666 6.069 9.8622 2.9132 2.9132 1.4643 1.4643 -0.3935 2.1066 0.6998 1.1066 3.327 0.6065 -0.8935 2.309 2.1011 1.1066 1.443 3.2225 0.6065 0.6065 -0.3935 -0.8935 1.1066 -1.8934 1.1066 -2.3934 -2.3934 0.6065 -3.3934 -3.3934 1.1066 -0.3935 -3.8934 0.6065 -0.3935 1.1412 -0.9281 0.6274 -0.4143 2.7908 2.7177 2.1011 0.4874 0.9822 1.8074 0.0934 3.841 3.3725 1.7266 0.2965 3.8934 2.8255 -0.2858 -0.9761 -1.0011 -0.3108 -0.0135 1.5815 1.5815 -2.0834 -2.0834 -3.7034 -3.7034 1.7266 -0.7035 -4.5134 1.7612 -1.5481 0.9394 -0.7263 8 8 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 10 14 18 18 20 21 22 22 23 24 25 28 28 29 30 31 32 26 29 12 13 4 20 21 23 24 25 26 27 27 28 29 30 31 32 33 33 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 638 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C6080000000000000B1F400001E00100000000D28C19E043CC0F2C81000A8033577540082802031022008D8A1B864980860F2C0D1B1942008609600C8C8071889C08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4R)-4-(aminomethyl)-N-[(1R)-3-phenyl-1-(3-quinolylmethylcarbamoyl)propyl]pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4R)-4-(aminomethyl)-N-[(2R)-1-oxo-4-phenyl-1-(3-quinolinylmethylamino)butan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,4<I>R</I>)-4-(aminomethyl)-<I>N</I>-[(2<I>R</I>)-1-oxo-4-phenyl-1-(quinolin-3-ylmethylamino)butan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4R)-4-(aminomethyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylmethylamino)butan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4R)-4-(aminomethyl)-N-[(2R)-1-oxidanylidene-4-phenyl-1-(quinolin-3-ylmethylamino)butan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4R)-4-(aminomethyl)-N-[(1R)-3-phenyl-1-(3-quinolylmethylcarbamoyl)propyl]pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H31N5O2/c27-14-19-13-24(29-15-19)26(33)31-23(11-10-18-6-2-1-3-7-18)25(32)30-17-20-12-21-8-4-5-9-22(21)28-16-20/h1-9,12,16,19,23-24,29H,10-11,13-15,17,27H2,(H,30,32)(H,31,33)/t19-,23-,24+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AFJOJCWWOJIKQU-FOVJLYNBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.24777525 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H31N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(CNC1C(=O)NC(CCC2=CC=CC=C2)C(=O)NCC3=CC4=CC=CC=C4N=C3)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H](CN[C@@H]1C(=O)N[C@H](CCC2=CC=CC=C2)C(=O)NCC3=CC4=CC=CC=C4N=C3)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.24777525 33 3 3 0 0 0 0 0 1 -1