Zofenopril

C22H23NO4S2CAS 81872-10-8429.55 g/mol

Open in Covalent MOL file
SOONSOHO
AmideCarboxylic acidSulfide

Properties

Molecular formula
C22H23NO4S2
Molar mass
429.55 g/mol
Exact mass
429.1069 Da
Melting point
42–47 °C
logP
4.04Crippen estimate
Polar surface area
74.7 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
7
Stereocentres
S, S, Sin SMILES atom order

Hazards

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

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Identifiers

CAS number
81872-10-8
SMILES
C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIKey
IAIDUHCBNLFXEF-MNEFBYGVSA-N
InChI
InChI=1S/C22H23NO4S2/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

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

Names and synonyms

3 names
  • L-Proline, 1-[(2S)-3-(benzoylthio)-2-methyl-1-oxopropyl]-4-(phenylthio)-, (4S)-
  • L-Proline, 1-[3-(benzoylthio)-2-methyl-1-oxopropyl]-4-(phenylthio)-, [1(R*),2α,4α]-
  • (4S)-1-[(2S)-3-(Benzoylthio)-2-methyl-1-oxopropyl]-4-(phenylthio)-L-proline

Work with Zofenopril

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.

Zofenopril calcium81938-43-4Salt

Similar compounds

(S)-3-(Benzoylthio)-2-methylpropionic acid72679-02-857 % similar trans-1-Benzoyl-4-phenyl-L-proline120851-71-040 % similar (S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline64838-55-739 % similar Alacepril74258-86-939 % similar Enalaprilat76420-72-934 % similar N-Phthaloyl-(S)-phenylalanine5123-55-733 % similar (4S)-1-Fmoc-4-methyl-L-proline1228577-03-433 % similar 1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate13504-85-333 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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