K83
Summary
| Name: | 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]benzamide |
| Formula: | C28 H34 N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 526.644 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]benzamide |
| OpenEye OEToolkits | 1.7.2 | N-[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3-oxidanyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N(CC(C)C)CC(O)C(NC(=O)c1cccc(O)c1)Cc2ccccc2)c3ccc(OC)cc3 |
| InChI | InChI | 1.03 | InChI=1S/C28H34N2O6S/c1-20(2)18-30(37(34,35)25-14-12-24(36-3)13-15-25)19-27(32)26(16-21-8-5-4-6-9-21)29-28(33)22-10-7-11-23(31)17-22/h4-15,17,20,26-27,31-32H,16,18-19H2,1-3H3,(H,29,33)/t26-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | QMZQZXVEFMMDKK-RRPNLBNLSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cccc(O)c3 |
| SMILES | CACTVS | 3.370 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)c3cccc(O)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(cc3)OC |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(cc3)OC |
