ILI
Summary
| Name: | N-[(1S)-1-({[(3S,4S,7R)-3-HYDROXY-7-METHYL-1-(PYRIDIN-2-YLSULFONYL)-2,3,4,7-TETRAHYDRO-1H-AZEPIN-4-YL]AMINO}CARBONYL)-3-METHYLBUTYL]-1-BENZOFURAN-2-CARBOXAMIDE |
| Formula: | C27 H32 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 540.631 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S)-1-{[(3S,4S,7R)-3-hydroxy-7-methyl-1-(pyridin-2-ylsulfonyl)-2,3,4,7-tetrahydro-1H-azepin-4-yl]carbamoyl}-3-methylbutyl]-1-benzofuran-2-carboxamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S)-1-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonyl-2,3,4,7-tetrahydroazepin-4-yl]amino]-4-methyl-1-oxo-pentan-2-yl]-1-benzofuran-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c1ncccc1)N4C(C=CC(NC(=O)C(NC(=O)c3oc2ccccc2c3)CC(C)C)C(O)C4)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@H](NC(=O)c1oc2ccccc2c1)C(=O)N[C@H]3C=C[C@@H](C)N(C[C@@H]3O)[S](=O)(=O)c4ccccn4 |
| SMILES | CACTVS | 3.341 | CC(C)C[CH](NC(=O)c1oc2ccccc2c1)C(=O)N[CH]3C=C[CH](C)N(C[CH]3O)[S](=O)(=O)c4ccccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1C=C[C@@H]([C@H](CN1S(=O)(=O)c2ccccn2)O)NC(=O)[C@H](CC(C)C)NC(=O)c3cc4ccccc4o3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C=CC(C(CN1S(=O)(=O)c2ccccn2)O)NC(=O)C(CC(C)C)NC(=O)c3cc4ccccc4o3 |
| InChI | InChI | 1.03 | InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-13,15,17-18,20-22,32H,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+,22+/m1/s1 |
| InChIKey | InChI | 1.03 | IJRITYSDIWFZKF-GBAJDQEWSA-N |
