Molecule ID: 45480604

IUPAC Name: (2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate

Description: The molecule is the anion resulting from the removal of a proton from a carboxylic acid group of cilastatin. It is a conjugate base of a cilastatin.

SMILES: CC1(C)C[C@@H]1C([O-])=N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O

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

InChI: InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-1/b12-6-/t10-,11+/m1/s1

Molecular Properties:
- Polar Surface Area: 158.0 Ų
- LogP: -0.4