Molecule ID: 24848377

IUPAC Name: [(2S)-1-[(3S)-3-carboxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium

Description: The molecule is an ammonium ion resulting from the protonation of the secondary amino group of quinapril. It is a conjugate acid of a Phrymarolin I.

SMILES: CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O

SELFIES: [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][O]

InChI: InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/p+1/t17-,21-,22-/m0/s1

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: 1.2