rel-(9aR,11R,12aS)-11-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-N-[(4-methylphenyl)methyl]-9-oxododecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide
Chemical Structure Depiction of
rel-(9aR,11R,12aS)-11-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-N-[(4-methylphenyl)methyl]-9-oxododecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide
rel-(9aR,11R,12aS)-11-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-N-[(4-methylphenyl)methyl]-9-oxododecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide
Compound characteristics
| Compound ID: | S731-0221 |
| Compound Name: | rel-(9aR,11R,12aS)-11-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-N-[(4-methylphenyl)methyl]-9-oxododecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide |
| Molecular Weight: | 516.68 |
| Molecular Formula: | C31 H40 N4 O3 |
| Smiles: | Cc1ccc(CNC(N2CCCCCCNC([C@@H]3C[C@H](C[C@H]23)C(N2CCc3ccccc3C2)=O)=O)=O)cc1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.9736 |
| logD: | 3.9736 |
| logSw: | -4.0201 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 68.327 |
| InChI Key: | NCQTXHRNKACFKD-IARZGTGTSA-N |