Molecule ID: 135506433

IUPAC Name: methyl 7-[hydroxy-[6-[4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl]oxy-5-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-6-oxohexyl]amino]-7-oxoheptanoate

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

SMILES: COC(=O)CCCCCC(=O)N(O)CCCCC(N=C(O)C1COC(c2ccccc2O)=N1)C(=O)OC(C)CC(O)=NC1CCCCN(O)C1=O

SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C][C][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][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][Branch1][C][O][C][Ring1][Branch2][=O]

InChI: InChI=1S/C34H49N5O12/c1-22(20-28(41)35-24-13-8-11-19-39(48)33(24)45)51-34(46)25(14-9-10-18-38(47)29(42)16-4-3-5-17-30(43)49-2)36-31(44)26-21-50-32(37-26)23-12-6-7-15-27(23)40/h6-7,12,15,22,24-26,40,47-48H,3-5,8-11,13-14,16-21H2,1-2H3,(H,35,41)(H,36,44)

Molecular Properties:
- Polar Surface Area: 234.0 Ų
- LogP: 1.3