Cilastatin sodium

C₁₆H₂₅N₂NaO₅SCAS 81129-83-1380.43 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Primary amine Sulfide

Properties

Molecular formula: C₁₆H₂₅N₂NaO₅S
Molar mass: 380.43 g/mol
Exact mass: 380.1382 Da
logP: 1.89Crippen estimate
Polar surface area: 133.2 Å²
H-bond donors / acceptors: 4 / 5
Rotatable bonds: 11
Stereocentres: S, Rin SMILES atom order

Identifiers

CAS number

81129-83-1

SMILES

CC1(C)C[C@@H]1C(=O)NC(=CCCCCSC[C@H](N)C([O-])=O)C(=O)O.[Na+]

InChIKey

IGDRTAHEVZZRHT-QBNHLFMHSA-N

InChI

InChI=1S/C16H26N2O5S.Na/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);/b12-6-;/t10-,11+;/m1./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

2-Heptenoic acid, 7-[[(2R)-2-amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-, sodium salt (1:1), (2Z)-
2-Heptenoic acid, 7-[(2-amino-2-carboxyethyl)thio]-2-[[(2,2-dimethylcyclopropyl)carbonyl]amino]-, monosodium salt, [R-[R*,S*-(Z)]]-
2-Heptenoic acid, 7-[[(2R)-2-amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-, monosodium salt, (2Z)-
MK 791
L 642957
Cilastatin sodium salt

Work with Cilastatin sodium

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Cilastatin82009-34-550 % similar Imipenem-cilastatin mixt.92309-29-035 % similar (2Z)-7-Chloro-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-2-heptenoic acid877674-77-633 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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