Molecule ID: 132887

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

Description: The molecule is a dipeptide obtained from the tetrapeptide Cys-Val-Phe-Met by reduction of the amide carbonyl groups of the Cys and Val residues. It has a role as a peptidomimetic and an EC 2.5.1.58 (protein farnesyltransferase) inhibitor.

SMILES: CSCC[C@H](N=C(O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)O

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

InChI: InChI=1S/C22H38N4O3S2/c1-15(2)20(24-12-17(23)14-30)13-25-19(11-16-7-5-4-6-8-16)21(27)26-18(22(28)29)9-10-31-3/h4-8,15,17-20,24-25,30H,9-14,23H2,1-3H3,(H,26,27)(H,28,29)/t17-,18+,19+,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 143.0 Ų
- LogP: -0.1