A1C9L
Summary
| Name: | (3aR,6aR)-2-(3-cyclopropyl-N-{[4-(pyridin-2-yl)phenyl]methyl}-D-alanyl)-N-[(2R)-1-(methylamino)-1-oxopentan-2-yl]hexahydrocyclopenta[c]pyrrole-3a(1H)-carboxamide |
| Formula: | C32 H43 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 545.716 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3aR,6aR)-2-(3-cyclopropyl-N-{[4-(pyridin-2-yl)phenyl]methyl}-D-alanyl)-N-[(2R)-1-(methylamino)-1-oxopentan-2-yl]hexahydrocyclopenta[c]pyrrole-3a(1H)-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{a}~{R},6~{a}~{R})-2-[(2~{R})-3-cyclopropyl-2-[(4-pyridin-2-ylphenyl)methylamino]propanoyl]-~{N}-[(2~{R})-1-(methylamino)-1-oxidanylidene-pentan-2-yl]-1,3,4,5,6,6~{a}-hexahydrocyclopenta[c]pyrrole-3~{a}-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CNC(=O)C(CCC)NC(=O)C12CCCC2CN(C1)C(=O)C(CC1CC1)NCc1ccc(cc1)c1ccccn1 |
| InChI | InChI | 1.06 | InChI=1S/C32H43N5O3/c1-3-7-27(29(38)33-2)36-31(40)32-16-6-8-25(32)20-37(21-32)30(39)28(18-22-10-11-22)35-19-23-12-14-24(15-13-23)26-9-4-5-17-34-26/h4-5,9,12-15,17,22,25,27-28,35H,3,6-8,10-11,16,18-21H2,1-2H3,(H,33,38)(H,36,40)/t25-,27+,28+,32-/m0/s1 |
| InChIKey | InChI | 1.06 | FUQXUFQFBLJNLO-DLMLISOQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@@H](NC(=O)[C@]12CCC[C@H]1CN(C2)C(=O)[C@@H](CC3CC3)NCc4ccc(cc4)c5ccccn5)C(=O)NC |
| SMILES | CACTVS | 3.385 | CCC[CH](NC(=O)[C]12CCC[CH]1CN(C2)C(=O)[CH](CC3CC3)NCc4ccc(cc4)c5ccccn5)C(=O)NC |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCC[C@H](C(=O)NC)NC(=O)[C@]12CCC[C@H]1CN(C2)C(=O)[C@@H](CC3CC3)NCc4ccc(cc4)c5ccccn5 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCC(C(=O)NC)NC(=O)C12CCCC1CN(C2)C(=O)C(CC3CC3)NCc4ccc(cc4)c5ccccn5 |
