rel-(3aR,6S,7R,7aS)-2-[2-(3,4-dimethoxyphenyl)ethyl]-N~3~-(2,3-dimethylcyclohexyl)-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)-2-[2-(3,4-dimethoxyphenyl)ethyl]-N~3~-(2,3-dimethylcyclohexyl)-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)-2-[2-(3,4-dimethoxyphenyl)ethyl]-N~3~-(2,3-dimethylcyclohexyl)-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-3541 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-2-[2-(3,4-dimethoxyphenyl)ethyl]-N~3~-(2,3-dimethylcyclohexyl)-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 633.81 |
| Molecular Formula: | C35 H43 N3 O6 S |
| Smiles: | CC1CCCC(C1C)NC(C1[C@@]23C=C[C@@H]([C@H](C(Nc4cccc(c4)SC)=O)[C@@H]2C(N1CCc1ccc(c(c1)OC)OC)=O)O3)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.2817 |
| logD: | 4.2793 |
| logSw: | -4.3578 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 87.426 |
| InChI Key: | HRGKCTYOEUMZQC-DVZWUUACSA-N |