Molecule ID: 70789020

IUPAC Name: (2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-[4-(2,4-dinitrophenoxy)phenyl]propanoyl]amino]-5-oxopentanoic acid

Description: The molecule is a dipeptide consisting of L-tyrosine substituted on nitrogen and oxygen by 2,4-dinitrophenyl groups 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](Cc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O

SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch2][Branch1][P][N][=C][Branch1][C][O][C@H1][Branch2][Ring2][Ring1][C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][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][=C][Ring2][Ring1][Ring1][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/C26H23N7O13/c27-24(34)10-8-19(26(36)37)29-25(35)20(28-18-7-3-15(30(38)39)12-21(18)32(42)43)11-14-1-5-17(6-2-14)46-23-9-4-16(31(40)41)13-22(23)33(44)45/h1-7,9,12-13,19-20,28H,8,10-11H2,(H2,27,34)(H,29,35)(H,36,37)/t19-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 314.0 Ų
- LogP: 3.5