rel-(3aR,6S,7R,7aS)-2-{2-[benzyl(methyl)amino]ethyl}-N~3~-cyclohexyl-1-oxo-N~7~-[4-(propan-2-yl)phenyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Chemical Structure Depiction of
rel-(3aR,6S,7R,7aS)-2-{2-[benzyl(methyl)amino]ethyl}-N~3~-cyclohexyl-1-oxo-N~7~-[4-(propan-2-yl)phenyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-2-{2-[benzyl(methyl)amino]ethyl}-N~3~-cyclohexyl-1-oxo-N~7~-[4-(propan-2-yl)phenyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-4955 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-2-{2-[benzyl(methyl)amino]ethyl}-N~3~-cyclohexyl-1-oxo-N~7~-[4-(propan-2-yl)phenyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 584.76 |
| Molecular Formula: | C35 H44 N4 O4 |
| Smiles: | CC(C)c1ccc(cc1)NC([C@@H]1[C@@H]2C(N(CCN(C)Cc3ccccc3)C(C(NC3CCCCC3)=O)[C@@]23C=C[C@@H]1O3)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 5.1847 |
| logD: | 4.8062 |
| logSw: | -5.0025 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 75.869 |
| InChI Key: | KHNUEHBYBJVGHY-UUEGNRAKSA-N |