rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-2-(1-phenylethyl)-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)-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-2-(1-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-2-(1-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
Compound ID: | C073-3548 |
Compound Name: | rel-(3aR,6S,7R,7aS)-N~3~-(2,3-dimethylcyclohexyl)-N~7~-[3-(methylsulfanyl)phenyl]-1-oxo-2-(1-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
Molecular Weight: | 573.76 |
Molecular Formula: | C33 H39 N3 O4 S |
Smiles: | CC1CCCC(C1C)NC(C1[C@@]23C=C[C@@H]([C@H](C(Nc4cccc(c4)SC)=O)[C@@H]2C(N1C(C)c1ccccc1)=O)O3)=O |
Stereo: | MIXTURE OF STEREOISOMERS |
logP: | 4.8616 |
logD: | 4.8592 |
logSw: | -4.6164 |
Hydrogen bond acceptors count: | 8 |
Hydrogen bond donors count: | 2 |
Polar surface area: | 71.528 |
InChI Key: | AINHOJVAXAAQCS-SRBGKSMQSA-N |