rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-2-[(2,3-dihydro-1,4-benzodioxin-2-yl)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-[(2,3-dihydro-1,4-benzodioxin-2-yl)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-[(2,3-dihydro-1,4-benzodioxin-2-yl)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: | C073-4870 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-2-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 589.71 |
| Molecular Formula: | C32 H35 N3 O6 S |
| Smiles: | CSc1cccc(c1)NC([C@@H]1[C@@H]2C(N(CC3COc4ccccc4O3)C(C(NC3CCCCC3)=O)[C@@]23C=C[C@@H]1O3)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.2742 |
| logD: | 4.2718 |
| logSw: | -4.3923 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 87.476 |
| InChI Key: | YAXUZSCFKGIITL-PDYOAVPJSA-N |