C199H240BrCl3N16O29S8 — CID 158132742
4-[(4-aminophenyl)disulfanyl]aniline;N-[4-[(4-benzamidophenyl)disulfanyl]phenyl]benzamide;benzoyl chloride;4-chloro-6-methoxyquinolin-7-ol;cyclopentyl (2S)-2-amino-4-[4-(4-benzamidophenyl)sulfanyl-6-methoxyquinolin-7-yl]oxybutanoate;cyclopentyl (2S)-4-[4-(4-benzamidophenyl)sulfanyl-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;cyclopentyl (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;cyclopentyl (2S)-4-(4-chloro-6-methoxyquinolin-7-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methane;bis(N-(4-sulfanylphenyl)benzamide) (PubChem CID 158132742) has the molecular formula C199H240BrCl3N16O29S8 and a molecular weight of 3762.99 g/mol. Its IUPAC name is 4-[(4-aminophenyl)disulfanyl]aniline;N-[4-[(4-benzamidophenyl)disulfanyl]phenyl]benzamide;benzoyl chloride;4-chloro-6-methoxyquinolin-7-ol;cyclopentyl (2S)-2-amino-4-[4-(4-benzamidophenyl)sulfanyl-6-methoxyquinolin-7-yl]oxybutanoate;cyclopentyl (2S)-4-[4-(4-benzamidophenyl)sulfanyl-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;cyclopentyl (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;cyclopentyl (2S)-4-(4-chloro-6-methoxyquinolin-7-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methane;bis(N-(4-sulfanylphenyl)benzamide).
| Compound Name | 4-[(4-aminophenyl)disulfanyl]aniline;N-[4-[(4-benzamidophenyl)disulfanyl]phenyl]benzamide;benzoyl chloride;4-chloro-6-methoxyquinolin-7-ol;cyclopentyl (2S)-2-amino-4-[4-(4-benzamidophenyl)sulfanyl-6-methoxyquinolin-7-yl]oxybutanoate;cyclopentyl (2S)-4-[4-(4-benzamidophenyl)sulfanyl-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;cyclopentyl (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;cyclopentyl (2S)-4-(4-chloro-6-methoxyquinolin-7-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methane;bis(N-(4-sulfanylphenyl)benzamide) |
|---|---|
| PubChem CID | 158132742 |
| Molecular Formula | C199H240BrCl3N16O29S8 |
| Molecular Weight | 3762.99 g/mol |
| Exact Mass | 3757.38 |
| IUPAC Name | 4-[(4-aminophenyl)disulfanyl]aniline;N-[4-[(4-benzamidophenyl)disulfanyl]phenyl]benzamide;benzoyl chloride;4-chloro-6-methoxyquinolin-7-ol;cyclopentyl (2S)-2-amino-4-[4-(4-benzamidophenyl)sulfanyl-6-methoxyquinolin-7-yl]oxybutanoate;cyclopentyl (2S)-4-[4-(4-benzamidophenyl)sulfanyl-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;cyclopentyl (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;cyclopentyl (2S)-4-(4-chloro-6-methoxyquinolin-7-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methane;bis(N-(4-sulfanylphenyl)benzamide) |
| SMILES | C.C.C.C.C.C.C.C.C.C.C.CC(C)(C)OC(=O)N[C@@H](CCBr)C(=O)OC1CCCC1.COc1cc2c(Cl)ccnc2cc1O.COc1cc2c(Cl)ccnc2cc1OCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCCC1.COc1cc2c(Sc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCC[C@H](N)C(=O)OC1CCCC1.COc1cc2c(Sc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCCC1.Nc1ccc(SSc2ccc(N)cc2)cc1.O=C(Cl)c1ccccc1.O=C(Nc1ccc(S)cc1)c1ccccc1.O=C(Nc1ccc(S)cc1)c1ccccc1.O=C(Nc1ccc(SSc2ccc(NC(=O)c3ccccc3)cc2)cc1)c1ccccc1 |
| InChI | InChI=1S/C37H41N3O7S.C32H33N3O5S.C26H20N2O2S2.C24H31ClN2O6.C14H24BrNO4.2C13H11NOS.C12H12N2S2.C10H8ClNO2.C7H5ClO.11CH4/c1-37(2,3)47-36(43)40-29(35(42)46-26-12-8-9-13-26)19-21-45-32-23-30-28(22-31(32)44-4)33(18-20-38-30)48-27-16-14-25(15-17-27)39-34(41)24-10-6-5-7-11-24;1-38-28-19-25-27(20-29(28)39-18-16-26(33)32(37)40-23-9-5-6-10-23)34-17-15-30(25)41-24-13-11-22(12-14-24)35-31(36)21-7-3-2-4-8-21;29-25(19-7-3-1-4-8-19)27-21-11-15-23(16-12-21)31-32-24-17-13-22(14-18-24)28-26(30)20-9-5-2-6-10-20;1-24(2,3)33-23(29)27-18(22(28)32-15-7-5-6-8-15)10-12-31-21-14-19-16(13-20(21)30-4)17(25)9-11-26-19;1-14(2,3)20-13(18)16-11(8-9-15)12(17)19-10-6-4-5-7-10;2*15-13(10-4-2-1-3-5-10)14-11-6-8-12(16)9-7-11;13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12;1-14-10-4-6-7(11)2-3-12-8(6)5-9(10)13;8-7(9)6-4-2-1-3-5-6;;;;;;;;;;;/h5-7,10-11,14-18,20,22-23,26,29H,8-9,12-13,19,21H2,1-4H3,(H,39,41)(H,40,43);2-4,7-8,11-15,17,19-20,23,26H,5-6,9-10,16,18,33H2,1H3,(H,35,36);1-18H,(H,27,29)(H,28,30);9,11,13-15,18H,5-8,10,12H2,1-4H3,(H,27,29);10-11H,4-9H2,1-3H3,(H,16,18);2*1-9,16H,(H,14,15);1-8H,13-14H2;2-5,13H,1H3;1-5H;11*1H4/t29-;26-;;18-;11-;;;;;;;;;;;;;;;;/m00.00................/s1 |
| InChIKey | FSZBKANGZALKFA-YWXRQIJOSA-N |
| XLogP | 50.98 |
| TPSA | 626.32 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 52 |
| Heavy Atoms | 256 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3762.99 |
| LogP ≤ 5 | 50.98 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'} |
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