Molecule ID: 70789006

IUPAC Name: (2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

Description: The molecule is a dipeptide consisting of L-tryptophan substituted on the alpha-nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.

SMILES: N=C(O)CC[C@H](N=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O

SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch2][Ring2][N][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C22H22N6O8/c23-20(29)8-7-17(22(31)32)26-21(30)18(9-12-11-24-15-4-2-1-3-14(12)15)25-16-6-5-13(27(33)34)10-19(16)28(35)36/h1-6,10-11,17-18,24-25H,7-9H2,(H2,23,29)(H,26,30)(H,31,32)/t17-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 229.0 Ų
- LogP: 2.4