Molecule ID: 136041710

IUPAC Name: [(2R)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[hydroxy(icosanoyl)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate

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

SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](N=C(O)[C@@H]1COC(c2ccccc2O)=N1)C(=O)O[C@H](C)CC(O)=N[C@H]1CCCCN(O)C1=O

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

InChI: InChI=1S/C46H75N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56/h20-21,26,29,35,37-39,52,58-59H,3-19,22-25,27-28,30-34H2,1-2H3,(H,47,53)(H,48,55)/t35-,37+,38+,39+/m1/s1

Molecular Properties:
- Polar Surface Area: 207.0 Ų
- LogP: 9.8