Molecule ID: 68498031

IUPAC Name: (1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

Description: The molecule is an azamacrocycle which is used which is in combination with dasabuvir sodium hydrate, ombitasvir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a hepatitis C protease inhibitor. It is an azamacrocycle, a member of pyrazines, an aromatic amide, an aromatic ether, a lactam, a member of phenanthridines, a member of cyclopropanes and a N-sulfonylcarboxamide.

SMILES: Cc1cnc(C(O)=N[C@H]2CCCCC/C=C\[C@H]3C[C@@]3(C(O)=NS(=O)(=O)C3CC3)N=C(O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1

SELFIES: [C][C][=C][N][=C][Branch2][=Branch1][P][C][Branch1][C][O][=N][C@H1][C][C][C][C][C][/C][=C][\C@H1][C][C@@][Ring1][Ring1][Branch2][Ring1][C][C][Branch1][C][O][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][=C][Branch1][C][O][C@@H1][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][N][Ring2][Ring1][Ring2][C][Ring2][Ring2][N][=O][C][=N][Ring2][Branch1][=Branch1]

InChI: InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26+,32-,34-,40+/m0/s1

Molecular Properties:
- Polar Surface Area: 198.0 Ų
- LogP: 4.7