Molecule ID: 146018708

IUPAC Name: tert-butyl N-[1-[(2S)-1-[[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxopyridin-3-yl]carbamate

Description: The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of (2S)-2-{3-[(tert-butoxycarbonyl)amino]-2-oxopyridin-1(2H)-yl}-3-cyclopropylpropanoic acid with the primary amino group of (2R,3S)-3-amino-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide. It is an inhibitor of SARS-CoV-2 main protease. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an antiviral agent and an anticoronaviral agent. It is a member of pyrrolidin-2-ones, a secondary carboxamide, a pyridone, a member of cyclopropanes and a tert-butyl ester.

SMILES: CC(C)(C)OC(O)=Nc1cccn([C@@H](CC2CC2)C(O)=N[C@@H](C[C@@H]2CCN=C2O)[C@@H](O)C(O)=NCc2ccccc2)c1=O

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

InChI: InChI=1S/C31H41N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-25,37H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t21-,23-,24-,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 166.0 Ų
- LogP: 2.0