Molecule ID: 46195832

IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Description: The molecule is a fourth-generation siderophore cephalosporin antibiotic having {1-[2-(2-chloro-3,4-dihydroxybenzamido)ethyl]pyrrolidinium-1-yl}methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino side groups located at positions 3 and 7 respectively, developed to combat a variety of bacterial pathogens, including beta-lactam- and carbapenem-resistant organisms. It has a role as an antibacterial drug and a siderophore. It is a cephalosporin and a carboxylic acid.

SMILES: CC(C)(ON=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCN=C(O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)O

SELFIES: [C][C][Branch1][C][C][Branch2][#Branch1][Ring1][O][N][=C][Branch2][=Branch1][Ring1][C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring2][Ring1][C][N+1][Branch2][Ring1][#Branch1][C][C][N][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Cl][C][C][C][C][Ring2][Ring1][Ring1][C][S][C@H1][Ring2][Ring1][S][Ring2][Ring1][=N][C][=C][S][C][=Branch1][C][=N][NH1][Ring1][=Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C30H34ClN7O10S2/c1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31/h5-6,13,20,26H,3-4,7-12H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,44,45,46,47)/p+1/t20-,26-/m1/s1

Molecular Properties:
- Polar Surface Area: 308.0 Ų
- LogP: 0.4