rel-(9aR,11R,12aS)-1-[3-(4-methoxyphenyl)propanoyl]-11-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,11R,12aS)-1-[3-(4-methoxyphenyl)propanoyl]-11-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
rel-(9aR,11R,12aS)-1-[3-(4-methoxyphenyl)propanoyl]-11-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | S763-0035 |
| Compound Name: | rel-(9aR,11R,12aS)-1-[3-(4-methoxyphenyl)propanoyl]-11-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one |
| Molecular Weight: | 482.62 |
| Molecular Formula: | C27 H38 N4 O4 |
| Smiles: | CC(C)c1nc([C@H]2C[C@H]3[C@@H](C2)C(NCCCCCCN3C(CCc2ccc(cc2)OC)=O)=O)on1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 4.3311 |
| logD: | 4.3311 |
| logSw: | -4.0862 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 80.568 |
| InChI Key: | NTNRNBRWBKNWKF-WWNPGLIZSA-N |