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Zofenopril calcium

CAT: 0607-B3468-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-B3468-5Size:5 mg
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Description
angiotensin converting enzyme (ACE) inhibitor
CAS Number
81938-43-4
Product Name Alternative
calcium (2S,4S)-1-((S)-3-(benzoylthio)-2-methylpropanoyl)-4-(phenylthio)pyrrolidine-2-carboxylate
Field of Research
Proteases ACE
Purity
0.984
Solubility
insoluble in H2O; insoluble in DMSO; insoluble in EtOH
Smiles
C[C@](C(N1C[C@](SC2=CC=CC=C2)([H])C[C@@]1([H])C([O-])=O)=O)([H])CSC(C3=CC=CC=C3)=O.C[C@](C(N4C[C@](SC5=CC=CC=C5)([H])C[C@@]4([H])C([O-])=O)=O)([H])CSC(C6=CC=CC=C6)=O.[Ca+2]
Molecular Formula
C44H44CaN2O8S4
Molecular Weight
897.17
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Zofenopril Calcium

Zofenopril calcium is an organic calcium salt that is the hemicalcium salt of zofenopril. A prodrug for zofenoprilat. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a vasodilator agent, an anticonvulsant, a prodrug, an apoptosis inhibitor and a cardioprotective agent. It contains a zofenopril(1-).

CAS Number81938-43-4
PubChem CID3033690
IUPAC Namecalcium bis((2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylate)
Molecular FormulaC44H44CaN2O8S4
Molecular Weight897.2
Topological Polar Surface Area256
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Heavy Atom Count59
Formal Charge0
Complexity582
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]
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
Chemical Structure
2D Structure
2D structure of Zofenopril Calcium
CAS: 81938-43-4
CID: 3033690
Formula: C44H44CaN2O8S4
MW: 897.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight897.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Exact Mass896.1606419
Monoisotopic Mass896.1606419
Topological Polar Surface Area256 Ų
Heavy Atom Count59
Formal Charge0
Complexity582
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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