Molecule ID: 53477606

IUPAC Name: 2-[[3-[[(2S)-1,5-dioxo-1,5-bis[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentan-2-yl]amino]-3-oxopropyl]amino]-3,5-dinitrobenzoic acid

Description: The molecule is a dipeptide that consists of beta-alanyl-L-glutamine amide bearing a 2-carboxy-4,6-dinitrophenyl (DNCP) substituent at the amino terminus while the amides at the carboxy terminus and side-chain are substituted by beta-D-glucopyranos-2-yl groups. It is a dipeptide, a C-nitro compound, a N-acyl-beta-D-glucosamine and a member of benzoic acids.

SMILES: O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCCC(O)=N[C@@H](CCC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O

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

InChI: InChI=1S/C27H38N6O19/c34-7-13-20(38)22(40)18(26(45)51-13)30-15(36)2-1-11(24(42)31-19-23(41)21(39)14(8-35)52-27(19)46)29-16(37)3-4-28-17-10(25(43)44)5-9(32(47)48)6-12(17)33(49)50/h5-6,11,13-14,18-23,26-28,34-35,38-41,45-46H,1-4,7-8H2,(H,29,37)(H,30,36)(H,31,42)(H,43,44)/t11-,13+,14+,18+,19+,20+,21+,22+,23+,26+,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 409.0 Ų
- LogP: -4.4