rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Chemical Structure Depiction of
rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-4837 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 605.75 |
| Molecular Formula: | C33 H39 N3 O6 S |
| Smiles: | COc1ccc(CCN2C(C(NC3CCCCC3)=O)[C@@]34C=C[C@@H]([C@H](C(Nc5cccc(c5)SC)=O)[C@@H]3C2=O)O4)cc1OC |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.2893 |
| logD: | 4.2869 |
| logSw: | -4.3649 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 87.036 |
| InChI Key: | WKIRNJIRYUOWPE-VWTHZBQDSA-N |