rel-(9aR,11R,12aS)-1-(2,3-dihydro-1H-indene-5-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-(2,3-dihydro-1H-indene-5-sulfonyl)-N-[2-(1H-imidazol-4-yl)ethyl]-9-oxotetradecahydrocyclopenta[b][1,5]diazacycloundecine-11-carboxamide
rel-(9aR,11R,12aS)-1-(2,3-dihydro-1H-indene-5-sulfonyl)-N-[2-(1H-imidazol-4-yl)ethyl]-9-oxotetradecahydrocyclopenta[b][1,5]diazacycloundecine-11-carboxamide
Compound characteristics
| Compound ID: | S731-2098 |
| Compound Name: | rel-(9aR,11R,12aS)-1-(2,3-dihydro-1H-indene-5-sulfonyl)-N-[2-(1H-imidazol-4-yl)ethyl]-9-oxotetradecahydrocyclopenta[b][1,5]diazacycloundecine-11-carboxamide |
| Molecular Weight: | 527.69 |
| Molecular Formula: | C27 H37 N5 O4 S |
| Smiles: | C1CCCN([C@H]2C[C@@H](C[C@H]2C(NCC1)=O)C(NCCc1c[nH]cn1)=O)S(c1ccc2CCCc2c1)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.362 |
| logD: | 2.2642 |
| logSw: | -2.9239 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 104.049 |
| InChI Key: | XGTWRWZNRUVOFZ-GPUOULLFSA-N |