Molecule ID: 135508568

IUPAC Name: [4-oxo-4-[(2-oxoazepan-3-yl)amino]butan-2-yl] 2-[[2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[[(Z)-icos-2-enoyl]amino]hexanoate

Description: The molecule is a carboxylic ester-lactam secreted by Mycobacterium tuberculosis which is lipid-soluble and acts as an antigen. It has a role as an antigen. It is a member of 1,3-oxazoles, a carboxylic ester, a lactam and a monocarboxylic acid amide.

SMILES: CCCCCCCCCCCCCCCCC/C=C\C(O)=NCCCCC(N=C(O)C1(C)COC(c2ccccc2O)=N1)C(=O)OC(C)CC(O)=NC1CCCCN=C1O

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][\C][Branch1][C][O][=N][C][C][C][C][C][Branch2][Ring1][O][N][=C][Branch1][C][O][C][Branch1][C][C][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][Ring1][=N][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][O][=N][C][C][C][C][C][N][=C][Ring1][#Branch1][O]

InChI: InChI=1S/C47H75N5O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-41(54)48-32-25-24-29-39(45(57)60-36(2)34-42(55)50-38-28-23-26-33-49-43(38)56)51-46(58)47(3)35-59-44(52-47)37-27-21-22-30-40(37)53/h20-22,27,30-31,36,38-39,53H,4-19,23-26,28-29,32-35H2,1-3H3,(H,48,54)(H,49,56)(H,50,55)(H,51,58)/b31-20-

Molecular Properties:
- Polar Surface Area: 185.0 Ų
- LogP: 10.5