ESF
Summary
| Name: | (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide |
| Formula: | C19 H27 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 361.435 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-3-methyl-~{N}-[(2~{S})-1-[(3-methyl-4-oxidanylidene-2,5-dihydro-1~{H}-3-benzazepin-5-yl)amino]-1-oxidanylidene-propan-2-yl]-2-oxidanyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | PKXWXXPNHIWQHW-RCBQFDQVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc12 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](O)C(=O)N[CH](C)C(=O)N[CH]1C(=O)N(C)CCc2ccccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)NC1c2ccccc2CCN(C1=O)C)NC(=O)[C@H](C(C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(=O)NC(C)C(=O)NC1c2ccccc2CCN(C1=O)C)O |
