70290600 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 65 66 67 68 8 8 8 7 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 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 27 28 29 29 30 31 31 32 33 33 34 34 35 35 36 14 17 22 11 13 43 10 17 44 14 15 16 20 57 58 22 27 59 30 32 12 13 37 12 14 38 39 40 41 42 18 45 46 19 47 48 20 21 49 50 22 51 52 53 54 23 24 25 55 26 56 28 60 28 61 29 30 62 31 63 64 32 33 34 35 65 36 66 36 67 68 2 2 2 1 1 1 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 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 10 5 12 13 37 3 1 11 4 12 14 38 3 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 65 66 67 68 10.7282 14.3525 7.2641 11.6988 14.1714 9.8622 16.3415 6.3981 4.666 13.1769 11.5942 12.5078 12.6769 10.7282 9.8622 8.9962 14.7592 8.9962 8.1301 15.7537 8.9962 7.2641 9.8622 8.1301 9.8622 8.1301 5.5321 8.9962 4.666 5.5321 3.8 3.8 2.9061 2.9061 2 2 13.5146 11.0743 12.1978 13.0094 13.2433 12.4853 11.238 14.4236 10.4728 10.0742 8.5976 9.3947 8.3856 8.7841 8.5287 7.7316 15.5828 16.311 10.3991 7.5932 16.9581 16.0894 6.3981 10.3991 7.5932 8.9962 4.666 6.069 2.9132 2.9132 1.4643 1.4643 -2.7327 0.7218 -2.7327 -0.2381 -1.0008 -1.2327 0.5127 -1.2327 -3.2327 -0.8963 -1.2327 -1.6394 -0.0302 -1.7327 -0.2327 -1.7327 -0.1918 0.2673 -1.2327 -0.2963 1.2673 -1.7327 1.7673 1.7673 2.7673 2.7673 -1.7327 3.2673 -1.2327 -2.7327 -1.7327 -2.7327 -1.198 -3.2673 -1.7118 -2.7535 -0.3763 -0.895 -2.1763 -2.0038 0.2219 0.5594 0.1767 -1.5672 -0.3403 0.3499 -2.2076 -2.2076 0.375 -0.3153 -0.7577 -0.7577 -0.8923 -0.5681 1.4573 1.4573 0.4479 1.0791 -0.6127 3.0773 3.0773 3.8873 -0.6127 -3.0427 -0.578 -3.8873 -1.3998 -3.0656 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 21 21 23 24 25 26 27 27 29 31 31 32 33 34 35 30 32 5 14 23 24 25 26 28 28 29 30 31 32 33 34 35 36 36 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 743 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000000001600000003C6080000000000000B1F400001E00100000000C28C19E043CC0F3C81000A8033577540082802031122008D8A1B874980860FAC0D1B1942008609600C8C8071C81800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2-aminoacetyl)amino]-N-[3-oxo-3-(3-quinolylamino)propyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2-amino-1-oxoethyl)amino]-N-[3-oxo-3-(3-quinolinylamino)propyl]-N-(2-phenylethyl)-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2-aminoacetyl)amino]-<I>N</I>-[3-oxo-3-(quinolin-3-ylamino)propyl]-<I>N</I>-(2-phenylethyl)pyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2-aminoacetyl)amino]-N-[3-oxo-3-(quinolin-3-ylamino)propyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-azanylethanoylamino)-N-[3-oxidanylidene-3-(quinolin-3-ylamino)propyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(glycylamino)-N-[3-keto-3-(3-quinolylamino)propyl]-N-phenethyl-pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H32N6O3/c28-16-26(35)32-22-15-24(30-18-22)27(36)33(12-10-19-6-2-1-3-7-19)13-11-25(34)31-21-14-20-8-4-5-9-23(20)29-17-21/h1-9,14,17,22,24,30H,10-13,15-16,18,28H2,(H,31,34)(H,32,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XGXWSCFOAJTTQB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.25358890 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H32N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(CNC1C(=O)N(CCC2=CC=CC=C2)CCC(=O)NC3=CC4=CC=CC=C4N=C3)NC(=O)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(CNC1C(=O)N(CCC2=CC=CC=C2)CCC(=O)NC3=CC4=CC=CC=C4N=C3)NC(=O)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 129 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.25358890 36 2 0 2 0 0 0 0 1 -1