Molecule ID: 132274119

IUPAC Name: (2R,4S)-2-[(1R)-2-[[(5S)-5-amino-5-carboxypentyl]amino]-1-[[(2R)-2-[(5-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Description: The molecule is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of piperacillin by the epsilon-amino group of the L-lysine molecule. It contains a piperacilloyl group. It derives from a piperacillin.

SMILES: CCC1CN(C(O)=N[C@@H](C(O)=N[C@H](C(O)=NCCCC[C@H](N)C(=O)O)[C@@H]2N[C@@H](C(=O)O)C(C)(C)S2)c2ccccc2)C(=O)C(=O)N1

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

InChI: InChI=1S/C29H41N7O9S/c1-4-16-14-36(25(40)23(39)32-16)28(45)34-18(15-10-6-5-7-11-15)22(38)33-19(24-35-20(27(43)44)29(2,3)46-24)21(37)31-13-9-8-12-17(30)26(41)42/h5-7,10-11,16-20,24,35H,4,8-9,12-14,30H2,1-3H3,(H,31,37)(H,32,39)(H,33,38)(H,34,45)(H,41,42)(H,43,44)/t16?,17-,18+,19+,20-,24+/m0/s1

Molecular Properties:
- Polar Surface Area: 275.0 Ų
- LogP: -3.6