70177976 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 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 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 17 17 18 20 20 20 21 21 21 22 22 23 23 24 24 25 26 26 27 28 28 29 29 30 30 31 14 18 19 11 13 38 10 18 39 14 15 41 19 23 53 22 54 55 25 27 12 13 32 12 14 33 34 35 36 37 16 19 40 17 42 43 20 21 44 22 45 46 47 48 49 50 51 52 24 25 26 56 57 27 28 29 30 58 31 59 31 60 61 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 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 10 5 12 13 32 3 1 11 4 12 14 33 3 1 15 6 16 19 40 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 8.1301 12.6204 7.2641 9.9667 12.4394 8.9962 6.3981 14.6095 4.666 11.4449 9.8622 10.7757 10.9449 8.9962 8.1301 8.1301 8.9962 13.0272 7.2641 8.9962 9.8622 14.0217 5.5321 4.666 5.5321 3.8 3.8 2.9061 2.9061 2 2 11.7825 9.3422 11.2773 10.4657 10.7533 11.5113 9.506 12.6916 8.1301 9.5331 7.9181 7.5196 9.5331 9.6162 8.9962 8.3762 9.5522 10.3991 10.1722 14.5789 13.8508 6.3981 15.2261 14.3573 4.666 6.069 2.9132 2.9132 1.4643 1.4643 -1.0941 -3.0486 -0.5941 -2.0886 -1.326 0.4059 0.9059 -2.8395 -1.0941 -1.4305 -1.0941 -0.6874 -2.2965 -0.5941 0.9059 1.9059 2.4059 -2.135 0.4059 3.4059 1.9059 -2.0305 0.4059 0.9059 -0.5941 0.4059 -0.5941 0.9406 -1.1288 0.4267 -0.6149 -1.9505 -1.4318 -0.3229 -0.1504 -2.8862 -2.5487 -2.5035 -0.7596 0.2859 0.7159 2.4885 1.7982 2.7159 3.4059 4.0259 3.4059 1.369 1.5959 2.4428 -1.7587 -1.4345 1.5259 -2.7747 -3.4059 1.5259 -0.9041 1.5605 -1.7487 0.7388 -0.927 8 8 3 3 3 8 8 8 8 8 8 8 8 8 9 9 10 11 15 23 23 24 26 26 27 28 29 30 25 27 5 14 16 24 25 26 27 28 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 643 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 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C4000000000000000B1F000001E00100000000D28C19E043EC0F2C81000A8033577540082802031122008D8A1B874980860F2C0D1B1942008609600C8C8071C81800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2-aminoacetyl)amino]-N-[3-methyl-1-(3-quinolylcarbamoyl)butyl]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-[4-methyl-1-oxo-1-(3-quinolinylamino)pentan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2-aminoacetyl)amino]-<I>N</I>-[4-methyl-1-oxo-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2-aminoacetyl)amino]-N-[4-methyl-1-oxo-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-azanylethanoylamino)-N-[4-methyl-1-oxidanylidene-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(glycylamino)-N-[3-methyl-1-(3-quinolylcarbamoyl)butyl]pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H30N6O3/c1-13(2)7-19(28-21(30)18-9-16(12-25-18)26-20(29)10-23)22(31)27-15-8-14-5-3-4-6-17(14)24-11-15/h3-6,8,11,13,16,18-19,25H,7,9-10,12,23H2,1-2H3,(H,26,29)(H,27,31)(H,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LACZSAODGUYHHN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.23793884 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H30N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC1=CC2=CC=CC=C2N=C1)NC(=O)C3CC(CN3)NC(=O)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC1=CC2=CC=CC=C2N=C1)NC(=O)C3CC(CN3)NC(=O)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.23793884 31 3 0 3 0 0 0 0 1 -1