Molecule ID: 53962883

IUPAC Name: (2S)-1-[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

Description: The molecule is a tetrapeptide composed of an L-alanyl, two L-asparagyl units, and an L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-asparagine and a L-proline.

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

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

InChI: InChI=1S/C16H26N6O7/c1-7(17)13(25)20-8(5-11(18)23)14(26)21-9(6-12(19)24)15(27)22-4-2-3-10(22)16(28)29/h7-10H,2-6,17H2,1H3,(H2,18,23)(H2,19,24)(H,20,25)(H,21,26)(H,28,29)/t7-,8-,9-,10-/m0/s1

Molecular Properties:
- Polar Surface Area: 228.0 Ų
- LogP: -8.2