rel-(3aR,6S,7R,7aS)-2-{2-[butyl(methyl)amino]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-[butyl(methyl)amino]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-[butyl(methyl)amino]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: | C073-3590 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-2-{2-[butyl(methyl)amino]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: | 582.81 |
| Molecular Formula: | C32 H46 N4 O4 S |
| Smiles: | CCCCN(C)CCN1C(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: | 4.103 |
| logD: | 2.8236 |
| logSw: | -4.0957 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 76.509 |
| InChI Key: | BBAPFHPSQRJMQD-CTOGHTQKSA-N |