Molecule ID: 71464667

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

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

SMILES: CC[C@H](C)[C@H](N)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C34H44N6O5/c1-5-20(4)30(35)33(43)39-27(14-19(2)3)31(41)38-28(15-21-17-36-25-12-8-6-10-23(21)25)32(42)40-29(34(44)45)16-22-18-37-26-13-9-7-11-24(22)26/h6-13,17-20,27-30,36-37H,5,14-16,35H2,1-4H3,(H,38,41)(H,39,43)(H,40,42)(H,44,45)/t20-,27-,28-,29-,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 182.0 Ų
- LogP: 1.9