rel-(9aR,11R,12aS)-N~11~-[2-(1H-imidazol-4-yl)ethyl]-N~1~-[(4-methylphenyl)methyl]-9-oxododecahydrocyclopenta[b][1,5]diazacycloundecine-1,11(2H)-dicarboxamide
Chemical Structure Depiction of
rel-(9aR,11R,12aS)-N~11~-[2-(1H-imidazol-4-yl)ethyl]-N~1~-[(4-methylphenyl)methyl]-9-oxododecahydrocyclopenta[b][1,5]diazacycloundecine-1,11(2H)-dicarboxamide
rel-(9aR,11R,12aS)-N~11~-[2-(1H-imidazol-4-yl)ethyl]-N~1~-[(4-methylphenyl)methyl]-9-oxododecahydrocyclopenta[b][1,5]diazacycloundecine-1,11(2H)-dicarboxamide
Compound characteristics
| Compound ID: | S731-2058 |
| Compound Name: | rel-(9aR,11R,12aS)-N~11~-[2-(1H-imidazol-4-yl)ethyl]-N~1~-[(4-methylphenyl)methyl]-9-oxododecahydrocyclopenta[b][1,5]diazacycloundecine-1,11(2H)-dicarboxamide |
| Molecular Weight: | 494.64 |
| Molecular Formula: | C27 H38 N6 O3 |
| Smiles: | Cc1ccc(CNC(N2CCCCCCNC([C@@H]3C[C@H](C[C@H]23)C(NCCc2c[nH]cn2)=O)=O)=O)cc1 |
| Stereo: | RELATIVE |
| logP: | 1.7174 |
| logD: | 1.6196 |
| logSw: | -2.4911 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 4 |
| Polar surface area: | 98.065 |
| InChI Key: | KMEMKUFGABVULC-QTJGBDASSA-N |