rel-(3aR,6S,7R,7aS)-2-(butan-2-yl)-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-(butan-2-yl)-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-(butan-2-yl)-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: | C073-3533 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-2-(butan-2-yl)-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: | 525.71 |
| Molecular Formula: | C29 H39 N3 O4 S |
| Smiles: | CCC(C)N1C(C(NC2CCCC(C)C2C)=O)[C@@]23C=C[C@@H]([C@H](C(Nc4cccc(c4)SC)=O)[C@@H]2C1=O)O3 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.095 |
| logD: | 4.0926 |
| logSw: | -4.1834 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 71.764 |
| InChI Key: | XNCGQZUXGIXUCG-ARKSOTSRSA-N |