rel-(9aR,11R,12aS)-1-(2,5-dimethoxybenzene-1-sulfonyl)-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,11R,12aS)-1-(2,5-dimethoxybenzene-1-sulfonyl)-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
rel-(9aR,11R,12aS)-1-(2,5-dimethoxybenzene-1-sulfonyl)-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | S731-1511 |
| Compound Name: | rel-(9aR,11R,12aS)-1-(2,5-dimethoxybenzene-1-sulfonyl)-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one |
| Molecular Weight: | 599.75 |
| Molecular Formula: | C30 H41 N5 O6 S |
| Smiles: | COc1ccc(c(c1)S(N1CCCCCCNC([C@@H]2C[C@H](C[C@H]12)C(N1CCN(CC1)c1ccccn1)=O)=O)(=O)=O)OC |
| Stereo: | RELATIVE |
| logP: | 2.9525 |
| logD: | 2.9437 |
| logSw: | -3.3844 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 101.308 |
| InChI Key: | CZHNWNZCORZBAI-CAOCKLPOSA-N |