rel-(9aR,11R,12aS)-1-(2,5-dimethoxybenzene-1-sulfonyl)-N-[2-(1H-imidazol-4-yl)ethyl]-9-oxotetradecahydrocyclopenta[b][1,5]diazacycloundecine-11-carboxamide
Chemical Structure Depiction of
rel-(9aR,11R,12aS)-1-(2,5-dimethoxybenzene-1-sulfonyl)-N-[2-(1H-imidazol-4-yl)ethyl]-9-oxotetradecahydrocyclopenta[b][1,5]diazacycloundecine-11-carboxamide
rel-(9aR,11R,12aS)-1-(2,5-dimethoxybenzene-1-sulfonyl)-N-[2-(1H-imidazol-4-yl)ethyl]-9-oxotetradecahydrocyclopenta[b][1,5]diazacycloundecine-11-carboxamide
Compound characteristics
| Compound ID: | S731-2089 |
| Compound Name: | rel-(9aR,11R,12aS)-1-(2,5-dimethoxybenzene-1-sulfonyl)-N-[2-(1H-imidazol-4-yl)ethyl]-9-oxotetradecahydrocyclopenta[b][1,5]diazacycloundecine-11-carboxamide |
| Molecular Weight: | 547.67 |
| Molecular Formula: | C26 H37 N5 O6 S |
| Smiles: | COc1ccc(c(c1)S(N1CCCCCCNC([C@@H]2C[C@H](C[C@H]12)C(NCCc1c[nH]cn1)=O)=O)(=O)=O)OC |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.2748 |
| logD: | 1.177 |
| logSw: | -2.4755 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 118.936 |
| InChI Key: | IAGSTUYXYNGJMU-BWAGFHJFSA-N |