C190H206F2N28O25S2 — CID 162068597
N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide;N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)benzamide;N-(cyclopropylmethyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide;N-[1-(2,2-difluoropropyl)piperidin-4-yl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide;N-[(1S)-1-[3-[[3-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-2-hydroxyethyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide;3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[[1-(1-methoxyethenyl)piperidin-4-yl]methyl]benzamide;3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(6-methoxy-3-pyridinyl)benzamide;sulfane (PubChem CID 162068597) has the molecular formula C190H206F2N28O25S2 and a molecular weight of 3384.04 g/mol. Its IUPAC name is N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide;N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)benzamide;N-(cyclopropylmethyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide;N-[1-(2,2-difluoropropyl)piperidin-4-yl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide;N-[(1S)-1-[3-[[3-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-2-hydroxyethyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide;3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[[1-(1-methoxyethenyl)piperidin-4-yl]methyl]benzamide;3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(6-methoxy-3-pyridinyl)benzamide;sulfane.
| Compound Name | N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide;N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)benzamide;N-(cyclopropylmethyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide;N-[1-(2,2-difluoropropyl)piperidin-4-yl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide;N-[(1S)-1-[3-[[3-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-2-hydroxyethyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide;3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[[1-(1-methoxyethenyl)piperidin-4-yl]methyl]benzamide;3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(6-methoxy-3-pyridinyl)benzamide;sulfane |
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| PubChem CID | 162068597 |
| Molecular Formula | C190H206F2N28O25S2 |
| Molecular Weight | 3384.04 g/mol |
| Exact Mass | 3381.51 |
| IUPAC Name | N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide;N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)benzamide;N-(cyclopropylmethyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide;N-[1-(2,2-difluoropropyl)piperidin-4-yl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide;N-[(1S)-1-[3-[[3-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-2-hydroxyethyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide;3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[[1-(1-methoxyethenyl)piperidin-4-yl]methyl]benzamide;3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(6-methoxy-3-pyridinyl)benzamide;sulfane |
| SMILES | C=C(OC)N1CCC(CNC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)CC1.CC(F)(F)CN1CCC(NC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)CC1.COc1cc(-c2cn[nH]c2)ccc1C(=O)N[C@H](CO)c1cccc(C(=O)NC2CCCC2)c1.COc1cc(-c2cn[nH]c2)ccc1C(=O)N[C@H](CO)c1cccc(C(=O)NCc2cccc(CN(C)C)c2)c1.COc1ccc(NC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)cn1.O=C(NC1CCCC1)c1cccc([C@@H](CO)NC(=O)c2cccc(-c3cn[nH]c3)c2)c1.O=C(NCC1CC1)c1cccc([C@@H](CO)NC(=O)c2ccc(-c3ccncc3)cc2)c1.S.S |
| InChI | InChI=1S/C30H33N5O4.C30H34N4O4.C29H32F2N4O3.C27H24N4O4.C25H28N4O4.C25H25N3O3.C24H26N4O3.2H2S/c1-35(2)18-21-7-4-6-20(12-21)15-31-29(37)24-9-5-8-23(13-24)27(19-36)34-30(38)26-11-10-22(14-28(26)39-3)25-16-32-33-17-25;1-21(38-2)34-16-12-22(13-17-34)19-32-29(36)27-5-3-4-26(18-27)28(20-35)33-30(37)25-8-6-23(7-9-25)24-10-14-31-15-11-24;1-29(30,31)19-35-15-11-25(12-16-35)33-28(38)24-4-2-3-23(17-24)26(18-36)34-27(37)22-7-5-20(6-8-22)21-9-13-32-14-10-21;1-35-25-10-9-23(16-29-25)30-27(34)22-4-2-3-21(15-22)24(17-32)31-26(33)20-7-5-18(6-8-20)19-11-13-28-14-12-19;1-33-23-12-16(19-13-26-27-14-19)9-10-21(23)25(32)29-22(15-30)17-5-4-6-18(11-17)24(31)28-20-7-2-3-8-20;29-16-23(21-2-1-3-22(14-21)24(30)27-15-17-4-5-17)28-25(31)20-8-6-18(7-9-20)19-10-12-26-13-11-19;29-15-22(17-6-4-8-19(12-17)23(30)27-21-9-1-2-10-21)28-24(31)18-7-3-5-16(11-18)20-13-25-26-14-20;;/h4-14,16-17,27,36H,15,18-19H2,1-3H3,(H,31,37)(H,32,33)(H,34,38);3-11,14-15,18,22,28,35H,1,12-13,16-17,19-20H2,2H3,(H,32,36)(H,33,37);2-10,13-14,17,25-26,36H,11-12,15-16,18-19H2,1H3,(H,33,38)(H,34,37);2-16,24,32H,17H2,1H3,(H,30,34)(H,31,33);4-6,9-14,20,22,30H,2-3,7-8,15H2,1H3,(H,26,27)(H,28,31)(H,29,32);1-3,6-14,17,23,29H,4-5,15-16H2,(H,27,30)(H,28,31);3-8,11-14,21-22,29H,1-2,9-10,15H2,(H,25,26)(H,27,30)(H,28,31);2*1H2/t27-;28-;26-;24-;22-;23-;22-;;/m1111111../s1 |
| InChIKey | ZATUSDZARLEJJF-SBHAGPOISA-N |
| XLogP | 25.25 |
| TPSA | 746.14 Ų |
| H-Bond Donors | 24 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 61 |
| Heavy Atoms | 247 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3384.04 |
| LogP ≤ 5 | 25.25 |
| H-Bond Donors ≤ 5 | 24 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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