BI6
Summary
| Name: | (3S,6S,7Z,10AS)-N-(DIPHENYLMETHYL)-6-{[(2S)-2-(METHYLIDENEAMINO)BUTANOYL]AMINO}-5-OXO-1,2,3,5,6,9,10,10A-OCTAHYDROPYRROLO[1,2-A]AZOCINE-3-CARBOXAMIDE |
| Formula: | C29 H34 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 486.605 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S,6S,7Z,10aS)-N-(diphenylmethyl)-6-{[(2S)-2-(methylideneamino)butanoyl]amino}-5-oxo-1,2,3,5,6,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxamide |
| OpenEye OEToolkits | 1.5.0 | (3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylideneamino)butanoyl]amino]-5-oxo-2,3,6,9,10,10a-hexahydro-1H-pyrrolo[5,1-h]azocine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC1C=CCCC4N(C1=O)C(C(=O)NC(c2ccccc2)c3ccccc3)CC4)C(/N=C)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](N=C)C(=O)N[C@H]1\C=C/CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4 |
| SMILES | CACTVS | 3.341 | CC[CH](N=C)C(=O)N[CH]1C=CCC[CH]2CC[CH](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@@H](C(=O)N[C@H]1C=CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)N=C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C(=O)NC1C=CCCC2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)N=C |
| InChI | InChI | 1.03 | InChI=1S/C29H34N4O3/c1-3-23(30-2)27(34)31-24-17-11-10-16-22-18-19-25(33(22)29(24)36)28(35)32-26(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-9,11-15,17,22-26H,2-3,10,16,18-19H2,1H3,(H,31,34)(H,32,35)/t22-,23-,24-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | DOJSRSYBMNHTER-QORCZRPOSA-N |
