MZ9
Summary
| Name: | N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(4-METHOXYPHENYL)SULFONYL][(2S)-2-METHYLBUTYL]AMINO}PROPYL]-4-OXOHEXANAMIDE |
| Formula: | C28 H40 N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 532.692 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]-4-oxohexanamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenyl-butan-2-yl]-4-oxo-hexanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(CC)CCC(=O)NC(Cc1ccccc1)C(O)CN(S(=O)(=O)c2ccc(OC)cc2)CC(C)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CC)[S](=O)(=O)c2ccc(OC)cc2 |
| SMILES | CACTVS | 3.341 | CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)CCC(=O)CC)[S](=O)(=O)c2ccc(OC)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)CCC(=O)CC)O)S(=O)(=O)c2ccc(cc2)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)CCC(=O)CC)O)S(=O)(=O)c2ccc(cc2)OC |
| InChI | InChI | 1.03 | InChI=1S/C28H40N2O6S/c1-5-21(3)19-30(37(34,35)25-15-13-24(36-4)14-16-25)20-27(32)26(18-22-10-8-7-9-11-22)29-28(33)17-12-23(31)6-2/h7-11,13-16,21,26-27,32H,5-6,12,17-20H2,1-4H3,(H,29,33)/t21-,26-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | JJMPZKDTRWEIEO-NJTBCWBZSA-N |
