rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-2-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-4840 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-2-[(4-methylphenyl)methyl]-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 545.7 |
| Molecular Formula: | C31 H35 N3 O4 S |
| Smiles: | Cc1ccc(CN2C(C(NC3CCCCC3)=O)[C@@]34C=C[C@@H]([C@H](C(Nc5cccc(c5)SC)=O)[C@@H]3C2=O)O4)cc1 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.7267 |
| logD: | 4.7242 |
| logSw: | -4.5989 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 71.797 |
| InChI Key: | KBEVYYZGIWNDCW-HGQQOORBSA-N |