2CA
Summary
| Name: | BENZOFURAN-2-CARBOXYLIC ACID {(S)-3-METHYL-1-[3-OXO-1-(PYRIDIN-2-YLSULFONYL)AZEPAN-4-YLCARBAMOYL]BUTYL}AMIDE |
| Formula: | C26 H30 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 526.605 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S)-3-methyl-1-{[(4S)-3-oxo-1-(pyridin-2-ylsulfonyl)azepan-4-yl]carbamoyl}butyl]-1-benzofuran-2-carboxamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S)-4-methyl-1-oxo-1-[[(1R,4S)-3-oxo-1-pyridin-2-ylsulfonyl-azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c1ncccc1)N4CC(=O)C(NC(=O)C(NC(=O)c3oc2ccccc2c3)CC(C)C)CCC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@H](NC(=O)c1oc2ccccc2c1)C(=O)N[C@H]3CCCN(CC3=O)[S](=O)(=O)c4ccccn4 |
| SMILES | CACTVS | 3.341 | CC(C)C[CH](NC(=O)c1oc2ccccc2c1)C(=O)N[CH]3CCCN(CC3=O)[S](=O)(=O)c4ccccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[C@@H](C(=O)N[C@H]1CCC[N@](CC1=O)S(=O)(=O)c2ccccn2)NC(=O)c3cc4ccccc4o3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC(C(=O)NC1CCCN(CC1=O)S(=O)(=O)c2ccccn2)NC(=O)c3cc4ccccc4o3 |
| InChI | InChI | 1.03 | InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | VBPPNJCVXGAZDD-PMACEKPBSA-N |
