rel-(3aR,6S,7R,7aS)-2-{2-[butyl(methyl)amino]ethyl}-N~3~-cyclohexyl-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~-cyclohexyl-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~-cyclohexyl-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-4886 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-2-{2-[butyl(methyl)amino]ethyl}-N~3~-cyclohexyl-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 554.75 |
| Molecular Formula: | C30 H42 N4 O4 S |
| Smiles: | CCCCN(C)CCN1C(C(NC2CCCCC2)=O)[C@@]23C=C[C@@H]([C@H](C(Nc4cccc(c4)SC)=O)[C@@H]2C1=O)O3 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.1106 |
| logD: | 2.8312 |
| logSw: | -4.1025 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 76.119 |
| InChI Key: | BWDTVSIMDYUIJH-YJLXJHRQSA-N |