rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-2-[3-(4-methylpiperidin-1-yl)propyl]-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~-(2,3-dimethylcyclohexyl)-2-[3-(4-methylpiperidin-1-yl)propyl]-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~-(2,3-dimethylcyclohexyl)-2-[3-(4-methylpiperidin-1-yl)propyl]-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-3576 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-2-[3-(4-methylpiperidin-1-yl)propyl]-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 608.85 |
| Molecular Formula: | C34 H48 N4 O4 S |
| Smiles: | CC1CCN(CCCN2C(C(NC3CCCC(C)C3C)=O)[C@@]34C=C[C@@H]([C@H](C(Nc5cccc(c5)SC)=O)[C@@H]3C2=O)O4)CC1 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.1776 |
| logD: | 2.0707 |
| logSw: | -4.2158 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 76.148 |
| InChI Key: | CNTSPVBRDQNULK-ZYTRAGQOSA-N |