rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-2-(prop-2-en-1-yl)-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-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-2-(prop-2-en-1-yl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-2-(prop-2-en-1-yl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | K784-4088 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-2-(prop-2-en-1-yl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 481.61 |
| Molecular Formula: | C26 H31 N3 O4 S |
| Smiles: | CSc1cccc(c1)NC([C@@H]1[C@@H]2C(N(CC=C)C(C(NC3CCCCC3)=O)[C@@]23C=C[C@@H]1O3)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.5037 |
| logD: | 3.5012 |
| logSw: | -3.951 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 72.047 |
| InChI Key: | XOEDUMAQUWQYMY-MLAQOFQXSA-N |