Molecule ID: 136084723

IUPAC Name: [4-[[1-[tert-butyl(diphenyl)silyl]oxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] 6-[hexadecanoyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]hexanoate

Description: The molecule is a carboxylic ester-lactam that is a synthetic DDM (didehydroxymycobactin)-like lipopeptide. It is a member of 1,3-oxazoles, a carboxylic ester, a lactam and a hydroxamic acid.

SMILES: CCCCCCCCCCCCCCCC(=O)N(O)CCCCC(N=C(O)C1(C)COC(c2ccccc2O)=N1)C(=O)OC(C)CC(O)=NC1CCCCN(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O

SELFIES: [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][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][Branch2][Ring1][#C][O][Si][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][=Branch2][=O]

InChI: InChI=1S/C59H87N5O10Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-25-40-53(67)63(71)41-30-28-38-50(61-57(70)59(6)44-72-54(62-59)48-36-26-27-39-51(48)65)56(69)73-45(2)43-52(66)60-49-37-29-31-42-64(55(49)68)74-75(58(3,4)5,46-32-21-19-22-33-46)47-34-23-20-24-35-47/h19-24,26-27,32-36,39,45,49-50,65,71H,7-18,25,28-31,37-38,40-44H2,1-6H3,(H,60,66)(H,61,70)

Molecular Properties:
- Polar Surface Area: 196.0 Ų
- LogP: nan