X22
Summary
| Name: | (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide |
| Synonyms: | 2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-hydroxymethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-carboxylic acid benzhydryl-amide |
| Formula: | C28 H36 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 492.61 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide |
| OpenEye OEToolkits | 1.5.0 | (3S,6S,7S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[5,1-g]azepine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC(=O)C(N)CC)C(CCC3CC4)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](N)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4 |
| SMILES | CACTVS | 3.341 | CC[CH](N)C(=O)N[CH]1[CH](CO)CC[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]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CO)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CO)N |
| InChI | InChI | 1.03 | InChI=1S/C28H36N4O4/c1-2-22(29)26(34)31-25-20(17-33)13-14-21-15-16-23(32(21)28(25)36)27(35)30-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25,33H,2,13-17,29H2,1H3,(H,30,35)(H,31,34)/t20-,21+,22+,23+,25+/m1/s1 |
| InChIKey | InChI | 1.03 | WXYVFFGXHFXTLU-FCRIMTMASA-N |
