rel-(3aR,6S,7R,7aS)-2-{3-[benzyl(ethyl)amino]propyl}-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-{3-[benzyl(ethyl)amino]propyl}-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-{3-[benzyl(ethyl)amino]propyl}-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: | C073-4884 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-2-{3-[benzyl(ethyl)amino]propyl}-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: | 616.82 |
| Molecular Formula: | C35 H44 N4 O4 S |
| Smiles: | CCN(CCCN1C(C(NC2CCCCC2)=O)[C@@]23C=C[C@@H]([C@H](C(Nc4cccc(c4)SC)=O)[C@@H]2C1=O)O3)Cc1ccccc1 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.8401 |
| logD: | 3.5912 |
| logSw: | -4.5788 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 75.462 |
| InChI Key: | CXLZZGWVYHPGLK-UUEGNRAKSA-N |