rel-(9aR,11R,12aS)-N~1~-(3,4-dimethylphenyl)-N~11~-[(3-fluorophenyl)methyl]-9-oxododecahydrocyclopenta[b][1,5]diazacycloundecine-1,11(2H)-dicarboxamide
Chemical Structure Depiction of
rel-(9aR,11R,12aS)-N~1~-(3,4-dimethylphenyl)-N~11~-[(3-fluorophenyl)methyl]-9-oxododecahydrocyclopenta[b][1,5]diazacycloundecine-1,11(2H)-dicarboxamide
rel-(9aR,11R,12aS)-N~1~-(3,4-dimethylphenyl)-N~11~-[(3-fluorophenyl)methyl]-9-oxododecahydrocyclopenta[b][1,5]diazacycloundecine-1,11(2H)-dicarboxamide
Compound characteristics
| Compound ID: | S731-1194 |
| Compound Name: | rel-(9aR,11R,12aS)-N~1~-(3,4-dimethylphenyl)-N~11~-[(3-fluorophenyl)methyl]-9-oxododecahydrocyclopenta[b][1,5]diazacycloundecine-1,11(2H)-dicarboxamide |
| Molecular Weight: | 508.64 |
| Molecular Formula: | C29 H37 F N4 O3 |
| Smiles: | Cc1ccc(cc1C)NC(N1CCCCCCNC([C@@H]2C[C@H](C[C@H]12)C(NCc1cccc(c1)F)=O)=O)=O |
| Stereo: | RELATIVE |
| logP: | 4.1987 |
| logD: | 4.1987 |
| logSw: | -4.1314 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 75.108 |
| InChI Key: | TWZQYHGOSHNRKW-ZSQFBXSQSA-N |