Home > Compound List > Compound details
81938-43-4 molecular structure
click picture or here to close

calcium bis((2S,4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylate)

ChemBase ID: 154947
Molecular Formular: C44H44CaN2O8S4
Molecular Mass: 897.16676
Monoisotopic Mass: 896.16064136
SMILES and InChIs

SMILES:
C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C(=O)[O-])Sc1ccccc1.C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C(=O)[O-])Sc1ccccc1.[Ca+2]
Canonical SMILES:
O=C(N1C[C@H](C[C@H]1C(=O)[O-])Sc1ccccc1)[C@@H](CSC(=O)c1ccccc1)C.O=C(N1C[C@H](C[C@H]1C(=O)[O-])Sc1ccccc1)[C@@H](CSC(=O)c1ccccc1)C.[Ca+2]
InChI:
InChI=1S/2C22H23NO4S2.Ca/c2*1-15(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*2-11,15,18-19H,12-14H2,1H3,(H,25,26);/q;;+2/p-2/t2*15-,18+,19+;/m11./s1
InChIKey:
NSYUKKYYVFVMST-LETVYOFWSA-L

Cite this record

CBID:154947 http://www.chembase.cn/molecule-154947.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium bis((2S,4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylate)
IUPAC Traditional name
calcium bis((2S,4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylate)
Synonyms
(4S)-1-[(2S)-3-(benzoylthio)-2-methyl-1-oxopropyl]-4-(phenylthio)-L-proline calcium salt
Zofenopril calcium
CAS Number
81938-43-4
PubChem SID
162249085
PubChem CID
3033690

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
Z1252 external link Add to cart Please log in.
Data Source Data ID
PubChem 3033690 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.32077  LogD (pH = 7.4) 0.9343686 
Log P 4.308536  Molar Refractivity 127.6592 cm3
Polarizability 45.4219 Å3 Polar Surface Area 77.51 Å2
Rotatable Bonds 16  Lipinski's Rule of Five false 
Acid pKa 3.5040753 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: >5 mg/mL expand Show data source
Apperance
white to off-white powder expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
50/53 expand Show data source
Safety Statements
60-61 expand Show data source
GHS Pictograms
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H410 expand Show data source
GHS Precautionary statements
P273-P501 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
>98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C22H22NO4S2 · 0.5Ca expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - Z1252 external link
Biochem/physiol Actions
Zofenopril is a long-lasting, lipophilic ACE inhibitor. Zofenopril is also an inhibitor of PEPT2, the predominant peptide transporter in kidney and choroid plexus.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle