N-[2-(benzylsulfanyl)ethyl]-4-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)-3-[(2E)-3-phenylprop-2-enamido]benzamide
Chemical Structure Depiction of
N-[2-(benzylsulfanyl)ethyl]-4-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)-3-[(2E)-3-phenylprop-2-enamido]benzamide
N-[2-(benzylsulfanyl)ethyl]-4-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)-3-[(2E)-3-phenylprop-2-enamido]benzamide
Compound characteristics
| Compound ID: | K781-1579 |
| Compound Name: | N-[2-(benzylsulfanyl)ethyl]-4-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)-3-[(2E)-3-phenylprop-2-enamido]benzamide |
| Molecular Weight: | 604.77 |
| Molecular Formula: | C36 H36 N4 O3 S |
| Smiles: | C1C2CN(CC1C1=CC=CC(N1C2)=O)c1ccc(cc1NC(/C=C/c1ccccc1)=O)C(NCCSCc1ccccc1)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 6.1487 |
| logD: | 6.1414 |
| logSw: | -6.0723 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 65.524 |
| InChI Key: | GOOPPCZTSRYNIG-UHFFFAOYSA-N |