Molecule ID: 439518

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

Description: The molecule is a tetrapeptide comprising (2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl, L-valyl, L-valyl and L-aspartic acid units joined in sequence It has a role as a protease inhibitor and an EC 3.4.11.* (aminopeptidase) inhibitor.

SMILES: CC(C)C[C@@H](N)[C@H](O)C(O)=N[C@H](C(O)=N[C@H](C(O)=N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C

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

InChI: InChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/t12-,13+,15+,16+,17+/m1/s1

Molecular Properties:
- Polar Surface Area: 208.0 Ų
- LogP: -2.0