70177136 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 10 11 11 11 12 12 13 13 14 14 16 16 16 17 17 17 18 19 19 19 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 31 32 33 33 34 34 35 35 36 15 18 20 12 13 43 14 18 47 15 16 46 20 23 55 21 58 59 29 32 11 13 14 37 12 38 39 15 40 41 42 44 45 17 20 48 19 49 50 21 22 51 52 53 54 24 25 26 29 27 56 28 57 31 60 30 61 30 62 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 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 10 11 13 14 37 3 1 12 4 11 15 40 3 1 16 6 17 20 48 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 9.8622 15.2945 7.2641 10.8327 13.8932 8.9962 6.3981 16.47 4.666 12.3109 11.6418 10.7282 11.8109 13.3054 9.8622 8.1301 8.1301 14.8877 8.9962 7.2641 15.4755 8.9962 5.5321 8.1301 9.8622 4.666 8.1301 9.8622 5.5321 8.9962 3.8 3.8 2.9061 2.9061 2 2 12.6486 12.1433 11.3318 10.2082 11.6193 12.3773 10.372 13.8627 13.1345 8.9962 13.641 8.1301 7.9181 7.5196 9.2082 9.6067 14.9183 15.6464 6.3981 7.5932 10.3991 16.8345 16.7222 4.666 7.5932 10.3991 6.069 8.9962 2.9132 2.9132 1.4643 1.4643 0.0712 -1.4516 -2.4288 -2.4233 -2.4697 -1.4288 -0.9288 -3.0696 -2.9288 -1.7652 -1.022 -1.4288 -2.6312 -1.6607 -0.9288 -0.9288 0.0712 -2.3651 0.5712 -1.4288 -3.1742 1.5712 -1.4288 2.0712 2.0712 -0.9288 3.0712 3.0712 -2.4288 3.5712 -1.4288 -2.4288 -0.8941 -2.9634 -1.408 -2.4496 -2.2852 -0.6576 -0.4851 -1.7664 -3.2209 -2.8834 -2.8382 -1.3889 -1.0647 -2.0488 -3.0361 -1.5488 0.6538 -0.0364 -0.0114 0.6789 -3.446 -3.7701 -0.3088 1.7612 1.7612 -3.5712 -2.5032 -0.3088 3.3812 3.3812 -2.7388 4.1912 -0.2742 -3.5834 -1.0959 -2.7617 8 8 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 12 16 22 22 23 23 24 25 26 27 28 31 31 32 33 34 35 29 32 14 15 17 24 25 26 29 27 28 31 30 30 32 33 34 35 36 36 0 Compound Canonicalized 5 2021.05.07 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 5 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 00000371F07BB0000000000000000000000000000001600000003C6080000000000000B1F400001E00100000000D28C19E043CC0F2C81000A8033577540082802031122008D8A1B874980860F2C0D1B1942008609600C8C8071889808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[(2-aminoacetyl)amino]methyl]-N-[3-phenyl-1-(3-quinolylcarbamoyl)propyl]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]methyl]-N-[1-oxo-4-phenyl-1-(3-quinolinylamino)butan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[(2-aminoacetyl)amino]methyl]-<I>N</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 2021.05.07 4-[[(2-aminoacetyl)amino]methyl]-N-[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 2021.05.07 4-[(2-azanylethanoylamino)methyl]-N-[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 2021.05.07 4-[(glycylamino)methyl]-N-[3-phenyl-1-(3-quinolylcarbamoyl)propyl]pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H32N6O3/c28-14-25(34)31-16-19-12-24(29-15-19)27(36)33-23(11-10-18-6-2-1-3-7-18)26(35)32-21-13-20-8-4-5-9-22(20)30-17-21/h1-9,13,17,19,23-24,29H,10-12,14-16,28H2,(H,31,34)(H,32,35)(H,33,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WQBAELXAWYNTKL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 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)NC(CCC2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4N=C3)CNC(=O)CN SMILES Isomeric 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)CNC(=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 2021.05.07 488.25358890 36 3 0 3 0 0 0 0 1 -1