chempirical

Zofenopril calcium

C44H44CaN2O8S4CAS 81938-43-4897.16 g/mol

Open in Covalent MOL file
SOONSO−OSOONSO−OCa2+
AmideCarboxylic acidSulfide

Properties

Molecular formula
C44H44CaN2O8S4
Molar mass
897.16 g/mol
Exact mass
896.1606 Da
logP
3.66Crippen estimate
Polar surface area
74.7 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
7
Stereocentres
S, S, S, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
81938-43-4
SMILES
C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C([O-])=O.C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C([O-])=O.[Ca+2]
InChIKey
ITYYOFPEROWRNL-BQBHMPFISA-N
InChI
InChI=1S/C22H23NO4S2.Ca/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17;/h2-11,15,18-19H,12-14H2,1H3,(H,25,26);/t15-,18+,19+;/m1./s1

Weigh it out

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

Names and synonyms

5 names
  • L-Proline, 1-[(2S)-3-(benzoylthio)-2-methyl-1-oxopropyl]-4-(phenylthio)-, calcium salt (2:1), (4S)-
  • L-Proline, 1-[3-(benzoylthio)-2-methyl-1-oxopropyl]-4-(phenylthio)-, calcium salt, [1(R*),2α,4α]-
  • SQ 26991
  • Zoprace
  • Zofenil

Work with Zofenopril calcium

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Zofenopril81872-10-8Free acid

Similar compounds

(2S)-3-(Benzoylthio)-2-methylpropanoic acid72679-02-842 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook