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Zofenopril Calcium Salt - 2mM in DMSO, high purity , CAS No.81938-43-4
Basic Description
Synonyms
ZOFENOPRIL CALCIUM | 81938-43-4 | Zofenopril Calcium Salt | Zoprace | Zofenopril calcium [USAN] | SQ 26991 | DTXSID1048625 | CHEBI:82600 | 81938-43-4 (calcium) | 88ZQ329PU2 | calcium (2S,4S)-1-((S)-3-(benzoylthio)-2-methylpropanoyl)-4-(phenylthio)pyrrolidine-2-carboxylate | Zo
Specifications & Purity
2mM in DMSO
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Amino acids, peptides, and analogues
Intermediate Tree Nodes
Amino acids and derivatives - Alpha amino acids and derivatives
Direct Parent
Proline and derivatives
Alternative Parents
N-acyl-L-alpha-amino acids Thiobenzoic acids and derivatives Benzoic acids and derivatives Thiophenol ethers Pyrrolidine carboxylic acids Benzoyl derivatives N-acylpyrrolidines Alkylarylthioethers Tertiary carboxylic acid amides Thioesters Carbothioic S-esters Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Sulfenyl compounds Azacyclic compounds Organic calcium salts Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organic zwitterions Organic oxides
Molecular Framework
Not available
Substituents
N-acyl-l-alpha-amino acid - Proline or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Thiobenzoic acid or derivatives - Benzoic acid or derivatives - Thiophenol ether - N-acylpyrrolidine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Benzoyl - Aryl thioether - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid salt - Carbothioic s-ester - Thiocarboxylic acid ester - Thiocarboxylic acid or derivatives - Sulfenyl compound - Thioether - Organoheterocyclic compound - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Organic calcium salt - Organic salt - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic zwitterion - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
External Descriptors
organic calcium salt
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
calcium;(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylate
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
Smiles
CC(CSC(=O)C1=CC=CC=C1)C(=O)N2CC(CC2C(=O)[O-])SC3=CC=CC=C3.CC(CSC(=O)C1=CC=CC=C1)C(=O)N2CC(CC2C(=O)[O-])SC3=CC=CC=C3.[Ca+2]
Isomeric SMILES
C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)[O-])SC3=CC=CC=C3.C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)[O-])SC3=CC=CC=C3.[Ca+2]
WGK Germany
3
PubChem CID
3033690
Molecular Weight
448.58
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Heat & Moisture Sensitive
Melt Point(°C)
246 °C
Molecular Weight
897.200 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
12
Rotatable Bond Count
14
Exact Mass
896.161 Da
Monoisotopic Mass
896.161 Da
Topological Polar Surface Area
256.000 Ų
Heavy Atom Count
59
Formal Charge
0
Complexity
582.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
6
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
3
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