Molecule ID: 70788964

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

Description: The molecule is a dipeptide consisting of L-histidine substituted on the alpha and tele (tele) nitrogens by 2,4-dinitrophenyl groups and connected to L-glutamine via a peptide bond. It contains a 2,4-dinitrophenyl group.

SMILES: N=C(O)CC[C@H](N=C(O)[C@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O

SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch2][Branch1][=C][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][S][C][C][=C][N][Branch2][Ring1][Branch1][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][=N][Ring1][P][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/C23H21N9O12/c24-21(33)6-4-16(23(35)36)27-22(34)17(26-15-3-1-13(29(37)38)8-19(15)31(41)42)7-12-10-28(11-25-12)18-5-2-14(30(39)40)9-20(18)32(43)44/h1-3,5,8-11,16-17,26H,4,6-7H2,(H2,24,33)(H,27,34)(H,35,36)/t16-,17-/m0/s1

Molecular Properties:
- Polar Surface Area: 323.0 Ų
- LogP: 1.7