Molecule ID: 25154714

IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Description: The molecule is a member of the class of biphenyls that is a potent inhibitor of nonstructural protein 5A and is used (as its hydrochloride salt) for treatment of hepatitis C. It has a role as a nonstructural protein 5A inhibitor and an antiviral drug. It is a member of biphenyls, a member of imidazoles, a carbamate ester, a carboxamide and a valine derivative. It is a conjugate base of a daclatasvir(2+).

SMILES: COC(O)=N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](N=C(O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C

SELFIES: [C][O][C][Branch1][C][O][=N][C@H1][Branch2][#Branch1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][=C][Branch2][Branch1][=C][C][=C][C][=C][Branch2][Branch1][C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][N][=C][Branch2][Ring1][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O][O][C][C][Branch1][C][C][C][NH1][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O][C][=C][Ring2][Ring1][P][NH1][Ring2][Ring2][=Branch1][C][Branch1][C][C][C]

InChI: InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1

Molecular Properties:
- Polar Surface Area: 175.0 Ų
- LogP: 5.1