Molecule ID: 16760708

IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid

Description: The molecule is a tetrapeptide obtained by formal condensation of the C-terminal carboxy group of Ac-Tyr-Val-Ala-Asp with the amino group of 7-amino-4-trifluoromethylcoumarin. It has a role as a protease inhibitor. It is a tetrapeptide, a member of acetamides, a member of coumarins and an organofluorine compound. It derives from a 7-amino-4-(trifluoromethyl)coumarin.

SMILES: CC(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@H](C(O)=N[C@@H](C)C(O)=N[C@@H](CC(=O)O)C(O)=Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(C)C

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

InChI: InChI=1S/C33H36F3N5O10/c1-15(2)28(41-31(49)23(38-17(4)42)11-18-5-8-20(43)9-6-18)32(50)37-16(3)29(47)40-24(14-26(44)45)30(48)39-19-7-10-21-22(33(34,35)36)13-27(46)51-25(21)12-19/h5-10,12-13,15-16,23-24,28,43H,11,14H2,1-4H3,(H,37,50)(H,38,42)(H,39,48)(H,40,47)(H,41,49)(H,44,45)/t16-,23-,24-,28-/m0/s1

Molecular Properties:
- Polar Surface Area: 229.0 Ų
- LogP: 1.8