rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-2-[2-(piperidin-1-yl)ethyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Chemical Structure Depiction of
rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-2-[2-(piperidin-1-yl)ethyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-2-[2-(piperidin-1-yl)ethyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-3595 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-2-[2-(piperidin-1-yl)ethyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 580.79 |
| Molecular Formula: | C32 H44 N4 O4 S |
| Smiles: | CC1CCCC(C1C)NC(C1[C@@]23C=C[C@@H]([C@H](C(Nc4cccc(c4)SC)=O)[C@@H]2C(N1CCN1CCCCC1)=O)O3)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.6509 |
| logD: | 2.3171 |
| logSw: | -3.9266 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 76.148 |
| InChI Key: | FEWOBNUHXCQINB-CTOGHTQKSA-N |