Molecule ID: 656511

IUPAC Name: (2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Description: The molecule is a penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a mezlocillin(1-).

SMILES: CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N=C(O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O

SELFIES: [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring2][=Branch2][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][N][C@H1][Ring2][Ring1][S][C][=Branch1][C][=O][O]

InChI: InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1

Molecular Properties:
- Polar Surface Area: 207.0 Ų
- LogP: -0.2