ethyl N-[rel-(9aR,11R,12aS)-9-oxo-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carbonyl]-beta-alaninate
Chemical Structure Depiction of
ethyl N-[rel-(9aR,11R,12aS)-9-oxo-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carbonyl]-beta-alaninate
ethyl N-[rel-(9aR,11R,12aS)-9-oxo-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carbonyl]-beta-alaninate
Compound characteristics
| Compound ID: | S763-0523 |
| Compound Name: | ethyl N-[rel-(9aR,11R,12aS)-9-oxo-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carbonyl]-beta-alaninate |
| Molecular Weight: | 498.58 |
| Molecular Formula: | C25 H34 N6 O5 |
| Smiles: | CCOC(CCNC(N1CCCCCCNC([C@@H]2C[C@H](C[C@H]12)c1nc(c2cccnc2)no1)=O)=O)=O |
| Stereo: | RELATIVE |
| logP: | 2.4065 |
| logD: | 1.7678 |
| logSw: | -2.4648 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 113.212 |
| InChI Key: | XYPUQGVGKSVHES-ZCNNSNEGSA-N |