2-[(3,4-dimethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-N-[(2RS)-1-(4a-hydroxyoctahydroisoquinolin-2(1H)-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
Chemical Structure Depiction of
2-[(3,4-dimethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-N-[(2RS)-1-(4a-hydroxyoctahydroisoquinolin-2(1H)-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
2-[(3,4-dimethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-N-[(2RS)-1-(4a-hydroxyoctahydroisoquinolin-2(1H)-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
Compound characteristics
| Compound ID: | Y040-8524 |
| Compound Name: | 2-[(3,4-dimethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-N-[(2RS)-1-(4a-hydroxyoctahydroisoquinolin-2(1H)-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide |
| Molecular Weight: | 516.66 |
| Molecular Formula: | C27 H36 N2 O6 S |
| Smiles: | CC1=C(C)c2ccc(cc2OC1=O)OCC(N[C@@H](CCSC)C(N1CCC2(CCCCC2C1)O)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.785 |
| logD: | 2.785 |
| logSw: | -3.4425 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 84.281 |
| InChI Key: | ZYUIOQKHOLFHGB-UPNKGIKISA-N |