419
Summary
| Name: | N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide |
| Formula: | C31 H42 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 518.69 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-(2,2-diphenylethanoylamino)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxo-butan-2-yl]-2-methylamino-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)N4C3C(NC(=O)C(c1ccccc1)c2ccccc2)CCC3CC4)C(C)(C)C)C(NC)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)C(c3ccccc3)c4ccccc4)[C@@H]12)C(C)(C)C |
| SMILES | CACTVS | 3.341 | CN[CH](C)C(=O)N[CH](C(=O)N1CC[CH]2CC[CH](NC(=O)C(c3ccccc3)c4ccccc4)[CH]12)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)C(c3ccccc3)c4ccccc4)C(C)(C)C)NC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(=O)NC(C(=O)N1CCC2C1C(CC2)NC(=O)C(c3ccccc3)c4ccccc4)C(C)(C)C)NC |
| InChI | InChI | 1.03 | InChI=1S/C31H42N4O3/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-18-23-16-17-24(26(23)35)33-29(37)25(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,20,23-27,32H,16-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23+,24-,26-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | BGWQMUKSEXDJIL-PCVPZPMISA-N |
