MZ7
Summary
| Name: | N~2~-ACETYL-N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(PENTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-L-VALINAMIDE |
| Formula: | C29 H40 N4 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 588.782 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N~2~-acetyl-N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(pentyl)amino]-1-benzyl-2-hydroxypropyl}-L-valinamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-acetamido-N-[(2S,3R)-4-(1,3-benzothiazol-6-ylsulfonyl-pentyl-amino)-3-hydroxy-1-phenyl-butan-2-yl]-3-methyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(CCCCC)S(=O)(=O)c2ccc3ncsc3c2)C(C)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2 |
| SMILES | CACTVS | 3.341 | CCCCCN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(C)=O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCC[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCN(CC(C(Cc1ccccc1)NC(=O)C(C(C)C)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3 |
| InChI | InChI | 1.03 | InChI=1S/C29H40N4O5S2/c1-5-6-10-15-33(40(37,38)23-13-14-24-27(17-23)39-19-30-24)18-26(35)25(16-22-11-8-7-9-12-22)32-29(36)28(20(2)3)31-21(4)34/h7-9,11-14,17,19-20,25-26,28,35H,5-6,10,15-16,18H2,1-4H3,(H,31,34)(H,32,36)/t25-,26+,28-/m0/s1 |
| InChIKey | InChI | 1.03 | KSHUKVXBNWNYNR-REUBFRLUSA-N |
