MZ5
Summary
| Name: | (2S)-N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-2-HYDROXY-3-METHYLBUTANAMIDE |
| Formula: | C27 H37 N3 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 547.73 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-N-[(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]-2-hydroxy-3-methylbutanamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenyl-butan-2-yl]-2-hydroxy-3-methyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(Cc1ccccc1)C(O)CN(CC(C)CC)S(=O)(=O)c2ccc3ncsc3c2)C(O)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2 |
| SMILES | CACTVS | 3.341 | CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)O)O)S(=O)(=O)c2ccc3c(c2)scn3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)C(C(C)C)O)O)S(=O)(=O)c2ccc3c(c2)scn3 |
| InChI | InChI | 1.03 | InChI=1S/C27H37N3O5S2/c1-5-19(4)15-30(37(34,35)21-11-12-22-25(14-21)36-17-28-22)16-24(31)23(13-20-9-7-6-8-10-20)29-27(33)26(32)18(2)3/h6-12,14,17-19,23-24,26,31-32H,5,13,15-16H2,1-4H3,(H,29,33)/t19-,23-,24+,26-/m0/s1 |
| InChIKey | InChI | 1.03 | FGPQFSNHIAFDDH-VSTDWJMWSA-N |
