rel-(9aR,11R,12aS)-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]-1-(thiophene-2-sulfonyl)dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,11R,12aS)-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]-1-(thiophene-2-sulfonyl)dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
rel-(9aR,11R,12aS)-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]-1-(thiophene-2-sulfonyl)dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | S763-0544 |
| Compound Name: | rel-(9aR,11R,12aS)-11-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]-1-(thiophene-2-sulfonyl)dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one |
| Molecular Weight: | 501.63 |
| Molecular Formula: | C23 H27 N5 O4 S2 |
| Smiles: | C1CCCN([C@H]2C[C@@H](C[C@H]2C(NCC1)=O)c1nc(c2cccnc2)no1)S(c1cccs1)(=O)=O |
| Stereo: | RELATIVE |
| logP: | 3.0568 |
| logD: | 2.4181 |
| logSw: | -3.1308 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 99.656 |
| InChI Key: | PMPYTGQEJPGJMR-OTWHNJEPSA-N |