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81938-43-4 molecular structure
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calcium bis((2R,4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylate)

ChemBase ID: 179645
Molecular Formular: C44H44CaN2O8S4
Molecular Mass: 897.16676
Monoisotopic Mass: 896.16064136
SMILES and InChIs

SMILES:
c1cccc(c1)C(=O)SC[C@H](C(=O)N1C[C@H](C[C@@H]1C(=O)[O-])Sc1ccccc1)C.[Ca+2].c1cccc(c1)C(=O)SC[C@H](C(=O)N1C[C@H](C[C@@H]1C(=O)[O-])Sc1ccccc1)C
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-GXZDBRSVSA-L

Cite this record

CBID:179645 http://www.chembase.cn/molecule-179645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium bis((2R,4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylate)
IUPAC Traditional name
calcium bis((2R,4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylate)
Synonyms
[1(S),4(S)]-1-(3-Mercapto-2-methyl-1-oxopropyl)-4-phenyl-thio-L-proline-S-benzoyl Ester Calcium Salt
Bifril-d5
Zofenil
Zofenopril Calcium Salt
CAS Number
81938-43-4
PubChem SID
164235555
PubChem CID
71753025

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC Z587000 external link Add to cart
PubChem 71753025 external link
Data Source Data ID Price
TRC
Z587000 external link Add to cart Please log in.
Data Source Data ID
PubChem 71753025 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5040753  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 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol (Sparingly) expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
249-251°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - Z587000 external link
Angiotensin-converting enzyme ACE inhibitor. A prodrug that is de-esterified to the active inhibitor, the sulfhydryl group containing metabolite, Zofenoprilat.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gorren, A., et al.: Biochem. J., 331, 801 (1998)
  • • Subissi, A., et al.: Cardivascular Drug Reviews, 17, 2 (1998)
  • • Marchand, C., et al.: Mol. Pharmacol., 64, 600 (1998)
  • • Maurin, C., et al.: J. Med. Chem., 47, 5583 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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