4-[rel-(9aR,11R,12aS)-11-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-9-oxododecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-sulfonyl]benzonitrile
Chemical Structure Depiction of
4-[rel-(9aR,11R,12aS)-11-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-9-oxododecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-sulfonyl]benzonitrile
4-[rel-(9aR,11R,12aS)-11-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-9-oxododecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-sulfonyl]benzonitrile
Compound characteristics
| Compound ID: | S731-0265 |
| Compound Name: | 4-[rel-(9aR,11R,12aS)-11-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-9-oxododecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-sulfonyl]benzonitrile |
| Molecular Weight: | 534.68 |
| Molecular Formula: | C29 H34 N4 O4 S |
| Smiles: | C1CCCN([C@H]2C[C@@H](C[C@H]2C(NCC1)=O)C(N1CCc2ccccc2C1)=O)S(c1ccc(C#N)cc1)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.3329 |
| logD: | 3.3329 |
| logSw: | -3.5412 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 91.08 |
| InChI Key: | ZVKIPFUVBPDMEZ-OIKPOIBNSA-N |