Molecule ID: 53234134

IUPAC Name: (6R,7R)-3-[[3-amino-4-(2-aminoethylcarbamoylamino)-2-methylpyrazol-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Description: The molecule is a fifth-generation cephalosporin antibiotic having (5-amino-4-{[(2-aminoethyl)carbamoyl]amino}-1-methyl-1H-pyrazol-2-ium-2-yl)methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of infections with gram-negative bacteria that have become resistant to conventional antibiotics. It is a cephalosporin and a member of thiadiazoles.

SMILES: C[n+]1c(N)c(NC(O)=NCCN)cn1CC1=C(C(=O)O)N2C(=O)[C@@H](N=C([O-])/C(=N\OC(C)(C)C(=O)O)c3nc(=N)s[nH]3)[C@H]2SC1

SELFIES: [C][N+1][=C][Branch1][C][N][C][Branch1][#Branch2][N][C][Branch1][C][O][=N][C][C][N][=C][N][Ring1][=N][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][P][N][=C][Branch1][C][O-1][/C][=Branch1][#C][=N][\O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=N][C][=Branch1][C][=N][S][NH1][Ring1][=Branch1][C@H1][Ring2][Ring1][#Branch1][S][C][Ring2][Ring1][=C]

InChI: InChI=1S/C23H30N12O8S2/c1-23(2,20(40)41)43-31-11(15-30-21(26)45-32-15)16(36)29-12-17(37)35-13(19(38)39)9(8-44-18(12)35)6-34-7-10(14(25)33(34)3)28-22(42)27-5-4-24/h7,12,18,25H,4-6,8,24H2,1-3H3,(H7,26,27,28,29,30,32,36,38,39,40,41,42)/b31-11-/t12-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 356.0 Ų
- LogP: -3.2