Molecule ID: 9576916

IUPAC Name: methyl 2-[(3S,5S)-5-[[4-[4-[(Z)-N'-methoxycarbonylcarbamimidoyl]phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate

Description: The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the 3-pro-S-hydrogen is substituted by a 2-methoxy-2-oxoethyl group, while the 5-pro-S-hydrogen is substituted by a ({4'-[N-(methoxycarbonyl)carbamimidoyl]biphenyl-4-yl}oxy)methyl group. It is an orally active prodrug of fradafiban, a figrinogen receptor antagonist. It has a role as a prodrug and a platelet glycoprotein-IIb/IIIa receptor antagonist. It is a member of pyrrolidin-2-ones and a methyl ester. It derives from a fradafiban.

SMILES: COC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C(N)=NC(=O)OC)cc3)cc2)N=C1O

SELFIES: [C][O][C][=Branch1][C][=O][C][C@@H1][C][C@@H1][Branch2][Ring2][Ring2][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][Branch1][C][N][=N][C][=Branch1][C][=O][O][C][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][#Branch2][O]

InChI: InChI=1S/C23H25N3O6/c1-30-20(27)12-17-11-18(25-22(17)28)13-32-19-9-7-15(8-10-19)14-3-5-16(6-4-14)21(24)26-23(29)31-2/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H2,24,26,29)/t17-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 129.0 Ų
- LogP: 2.7