rel-(9aR,11R,12aS)-1-(2,1,3-benzothiadiazole-4-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-(2,1,3-benzothiadiazole-4-sulfonyl)-N-[2-(1H-imidazol-4-yl)ethyl]-9-oxotetradecahydrocyclopenta[b][1,5]diazacycloundecine-11-carboxamide
rel-(9aR,11R,12aS)-1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-[2-(1H-imidazol-4-yl)ethyl]-9-oxotetradecahydrocyclopenta[b][1,5]diazacycloundecine-11-carboxamide
Compound characteristics
| Compound ID: | S731-2095 |
| Compound Name: | rel-(9aR,11R,12aS)-1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-[2-(1H-imidazol-4-yl)ethyl]-9-oxotetradecahydrocyclopenta[b][1,5]diazacycloundecine-11-carboxamide |
| Molecular Weight: | 545.68 |
| Molecular Formula: | C24 H31 N7 O4 S2 |
| Smiles: | C1CCCN([C@H]2C[C@@H](C[C@H]2C(NCC1)=O)C(NCCc1c[nH]cn1)=O)S(c1cccc2c1nsn2)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.3734 |
| logD: | 1.2756 |
| logSw: | -2.3194 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 124.715 |
| InChI Key: | NCLJLWFAZQVNKB-HQRMLTQVSA-N |