Molecule ID: 56927849

IUPAC Name: (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R)-5-acetamido-2-(butanoyloxymethyl)-3,6-dihydroxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate

Description: The molecule is a glycopeptide obtained by formal condensation of the carboxy group of 6-O-butyrylated muramyl dipeptide with the hydroxy group of N-hydroxy-5-norbornene-2,3-dicarboxylmide. It has a role as a hapten. It is a glycopeptide and a butyrate ester.

SMILES: CCCC(=O)OC[C@H]1OC(O)[C@H](N=C(C)O)[C@@H](O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)ON2C(=O)C3C4C=CC(C4)C3C2=O)C(=N)O)[C@@H]1O

SELFIES: [C][C][C][C][=Branch1][C][=O][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch2][Branch1][#Branch2][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][O][=O][C][=Branch1][C][=N][O][C@@H1][Ring2][Ring2][O][O]

InChI: InChI=1S/C32H45N5O14/c1-5-6-20(39)48-12-19-25(41)26(24(32(47)50-19)35-15(4)38)49-14(3)29(44)34-13(2)28(43)36-18(27(33)42)9-10-21(40)51-37-30(45)22-16-7-8-17(11-16)23(22)31(37)46/h7-8,13-14,16-19,22-26,32,41,47H,5-6,9-12H2,1-4H3,(H2,33,42)(H,34,44)(H,35,38)(H,36,43)/t13-,14+,16?,17?,18+,19+,22?,23?,24+,25+,26+,32?/m0/s1

Molecular Properties:
- Polar Surface Area: 279.0 Ų
- LogP: -2.3