rel-(9aR,11R,12aS)-1-(2,3-dihydro-1H-indene-5-sulfonyl)-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,11R,12aS)-1-(2,3-dihydro-1H-indene-5-sulfonyl)-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
rel-(9aR,11R,12aS)-1-(2,3-dihydro-1H-indene-5-sulfonyl)-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | S731-1521 |
| Compound Name: | rel-(9aR,11R,12aS)-1-(2,3-dihydro-1H-indene-5-sulfonyl)-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one |
| Molecular Weight: | 579.76 |
| Molecular Formula: | C31 H41 N5 O4 S |
| Smiles: | C1CCCN([C@H]2C[C@@H](C[C@H]2C(NCC1)=O)C(N1CCN(CC1)c1ccccn1)=O)S(c1ccc2CCCc2c1)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 4.0397 |
| logD: | 4.0309 |
| logSw: | -4.1257 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 86.42 |
| InChI Key: | ZYIUXPZFXUTOBI-ITHJLQSDSA-N |