Molecule ID: 71464641

IUPAC Name: (2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

Description: The molecule is a tetrapeptide composed of L-lysine, L-threonine and two L-proline units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine, a L-threonine and a L-proline.

SMILES: C[C@@H](O)[C@H](N=C(O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O

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

InChI: InChI=1S/C20H35N5O6/c1-12(26)16(23-17(27)13(22)6-2-3-9-21)19(29)24-10-4-7-14(24)18(28)25-11-5-8-15(25)20(30)31/h12-16,26H,2-11,21-22H2,1H3,(H,23,27)(H,30,31)/t12-,13+,14+,15+,16+/m1/s1

Molecular Properties:
- Polar Surface Area: 179.0 Ų
- LogP: -4.0