Molecule ID: 49867930

IUPAC Name: 2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

Description: The molecule is a member of the class of dibenzoazepines that is the amide formed from formal condensation of the carboxy group of 2,2-dimethyl-3-oxo-3-[(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid with the amino group of (7S)-7-amino-5,7-dihydrodibenzo[b,d]azepin-6-one. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a dibenzoazepine, a lactam, an organofluorine compound and a dicarboxylic acid diamide.

SMILES: CC(C)(C(O)=NCC(F)(F)C(F)(F)F)C(O)=N[C@@H]1C(O)=Nc2ccccc2-c2ccccc21

SELFIES: [C][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][O][=N][C@@H1][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S]

InChI: InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1

Molecular Properties:
- Polar Surface Area: 87.3 Ų
- LogP: 4.6