BMB
Summary
| Name: | (3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-N-(diphenylmethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide |
| Formula: | C37 H47 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 609.801 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-N-(diphenylmethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide |
| OpenEye OEToolkits | 1.7.0 | (3S,6S,7R,9aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-7-[2-(phenylmethylamino)ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC(=O)C(NC)CC)C(CCC3CC4)CCNCc5ccccc5 |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccccc2)CC[C@H]3CC[C@H](N3C1=O)C(=O)NC(c4ccccc4)c5ccccc5 |
| SMILES | CACTVS | 3.370 | CC[CH](NC)C(=O)N[CH]1[CH](CCNCc2ccccc2)CC[CH]3CC[CH](N3C1=O)C(=O)NC(c4ccccc4)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CCNCc5ccccc5)NC |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CCNCc5ccccc5)NC |
| InChI | InChI | 1.03 | InChI=1S/C37H47N5O3/c1-3-31(38-2)35(43)41-34-29(23-24-39-25-26-13-7-4-8-14-26)19-20-30-21-22-32(42(30)37(34)45)36(44)40-33(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,29-34,38-39H,3,19-25H2,1-2H3,(H,40,44)(H,41,43)/t29-,30+,31+,32+,34+/m1/s1 |
| InChIKey | InChI | 1.03 | NVNDSZWHCFDEAR-UCDLYESDSA-N |
