70178255 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 17 17 17 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 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 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 18 18 18 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 30 31 31 32 32 33 33 34 62 63 64 15 19 11 14 41 12 42 43 15 16 45 19 21 50 27 30 13 15 35 13 14 36 37 38 39 40 17 19 44 18 46 47 20 48 49 22 23 24 27 25 51 26 52 28 53 29 54 29 55 56 30 31 57 32 33 58 34 59 34 60 61 1 1 1 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 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 11 6 13 15 35 1 1 12 7 14 13 36 2 1 16 8 19 17 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 8.615 0 8.615 11.4102 8.8121 12.3807 14.8534 10.5441 7.9461 6.214 12.2762 13.8589 13.1897 13.3589 11.4102 9.6781 9.6781 10.5441 8.8121 10.5441 7.08 9.6781 11.4102 6.214 9.6781 11.4102 7.08 5.348 10.5441 5.348 4.454 4.454 3.548 3.548 11.7562 14.1965 13.6913 12.8797 13.1673 13.9253 11.92 15.2178 15.1056 10.2151 10.5441 9.4661 9.0675 10.7562 11.1547 7.9461 9.1412 11.9471 6.214 9.1412 11.9471 7.617 10.5441 4.4612 4.4612 3.0122 3.0122 9.615 1 9.615 0 6.1511 2.5153 8.6852 6.1852 6.1907 6.9534 7.1852 7.6852 5.6852 7.1852 6.8488 7.592 5.9828 7.6852 7.6852 8.6852 9.1852 7.1852 10.1852 7.1852 10.6852 10.6852 7.6852 11.6852 11.6852 6.1852 7.1852 12.1852 6.1852 7.7199 5.6506 7.206 6.1644 6.8476 6.3288 7.9564 8.1289 5.3931 5.7306 5.7758 6.4518 7.5198 7.9952 6.5652 9.2678 8.5776 8.6026 9.2929 8.3052 10.3752 10.3752 8.3052 11.9952 11.9952 5.8752 12.8052 8.3398 5.0306 7.5181 5.8524 0 6.1511 2.5153 8 8 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 12 16 20 20 21 21 22 23 24 25 26 28 28 30 31 32 33 27 30 15 7 8 22 23 24 27 25 26 28 29 29 30 31 32 33 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 609 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 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000600000000000000000000000001600000003C6080000000000000B1F400001E00100000000C28C19E043CC0F2C81000A8033577540082802031122008D8A1B874980860F2C0D1B1942008609600C8C8071C89808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4R)-4-amino-N-[(1R)-3-phenyl-1-(3-quinolylcarbamoyl)propyl]pyrrolidine-2-carboxamide;trihydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4R)-4-amino-N-[(2R)-1-oxo-4-phenyl-1-(3-quinolinylamino)butan-2-yl]-2-pyrrolidinecarboxamide;trihydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,4<I>R</I>)-4-amino-<I>N</I>-[(2<I>R</I>)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide;trihydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4R)-4-amino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide;trihydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4R)-4-azanyl-N-[(2R)-1-oxidanylidene-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide;trihydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4R)-4-amino-N-[(1R)-3-phenyl-1-(3-quinolylcarbamoyl)propyl]pyrrolidine-2-carboxamide;trihydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H27N5O2.3ClH/c25-18-13-22(26-14-18)24(31)29-21(11-10-16-6-2-1-3-7-16)23(30)28-19-12-17-8-4-5-9-20(17)27-15-19;;;/h1-9,12,15,18,21-22,26H,10-11,13-14,25H2,(H,28,30)(H,29,31);3*1H/t18-,21-,22+;;;/m1.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GBSVZEAXRWTMOG-AHTIYXKASA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 525.146508 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H30Cl3N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 526.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(CNC1C(=O)NC(CCC2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4N=C3)N.Cl.Cl.Cl 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)NC3=CC4=CC=CC=C4N=C3)N.Cl.Cl.Cl 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 2021.05.07 525.146508 34 3 3 0 0 0 0 0 4 -1