Molecule ID: 132282512

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

Description: The molecule is a pentapeptide comprising L-tryptophan, glycine, L-isoleucine, and two L-histidine residues coupled in sequence by peptide linkages. It has a role as an epitope.

SMILES: CCC(C)[C@H](N=C(O)CN=C(O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=N[C@@H](Cc1cnc[nH]1)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O

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

InChI: InChI=1S/C31H40N10O6/c1-3-17(2)27(41-26(42)14-36-28(43)22(32)8-18-11-35-23-7-5-4-6-21(18)23)30(45)39-24(9-19-12-33-15-37-19)29(44)40-25(31(46)47)10-20-13-34-16-38-20/h4-7,11-13,15-17,22,24-25,27,35H,3,8-10,14,32H2,1-2H3,(H,33,37)(H,34,38)(H,36,43)(H,39,45)(H,40,44)(H,41,42)(H,46,47)/t17?,22-,24-,25-,27-/m0/s1

Molecular Properties:
- Polar Surface Area: 253.0 Ų
- LogP: -2.2