Molecule ID: 132282513

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

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

SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=NCC(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](Cc1cnc[nH]1)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O

SELFIES: [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][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][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/C43H47N11O9/c44-32(15-26-18-47-33-4-2-1-3-31(26)33)39(58)52-34(13-24-5-9-29(55)10-6-24)40(59)48-21-38(57)51-35(14-25-7-11-30(56)12-8-25)41(60)53-36(16-27-19-45-22-49-27)42(61)54-37(43(62)63)17-28-20-46-23-50-28/h1-12,18-20,22-23,32,34-37,47,55-56H,13-17,21,44H2,(H,45,49)(H,46,50)(H,48,59)(H,51,57)(H,52,58)(H,53,60)(H,54,61)(H,62,63)/t32-,34-,35-,36-,37-/m0/s1

Molecular Properties:
- Polar Surface Area: 322.0 Ų
- LogP: -1.8