Molecule ID: 70788996

IUPAC Name: (2S)-5-amino-2-[[(2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

Description: The molecule is a dipeptide consisting of L-proline substituted on nitrogen by a 2,4-dinitrophenyl group 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]1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O

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

InChI: InChI=1S/C16H19N5O8/c17-14(22)6-4-10(16(24)25)18-15(23)12-2-1-7-19(12)11-5-3-9(20(26)27)8-13(11)21(28)29/h3,5,8,10,12H,1-2,4,6-7H2,(H2,17,22)(H,18,23)(H,24,25)/t10-,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 204.0 Ų
- LogP: 0.4