rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-N~7~-(4-ethoxyphenyl)-1-oxo-2-[(thiophen-2-yl)methyl]-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~-(4-ethoxyphenyl)-1-oxo-2-[(thiophen-2-yl)methyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-N~7~-(4-ethoxyphenyl)-1-oxo-2-[(thiophen-2-yl)methyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-4427 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-N~7~-(4-ethoxyphenyl)-1-oxo-2-[(thiophen-2-yl)methyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 535.66 |
| Molecular Formula: | C29 H33 N3 O5 S |
| Smiles: | CCOc1ccc(cc1)NC([C@@H]1[C@@H]2C(N(Cc3cccs3)C(C(NC3CCCCC3)=O)[C@@]23C=C[C@@H]1O3)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.1814 |
| logD: | 4.1781 |
| logSw: | -4.1085 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 79.939 |
| InChI Key: | YSKHCGHIOWXULZ-RTROPFRJSA-N |