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Spiraprilat

CAT: 0931-T24820-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T24820-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
83602-05-5
Target
Others, Angiotensin-converting Enzyme (ACE)
Related Pathways
Metabolism, Others
Bioactivity
Spiraprilat is an ACE inhibitor. It also is an active metabolite of spirapril.
Smiles
C([C@@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C)(=O)N2CC3(C[C@H]2C(O)=O)SCCS3
Molecular Formula
C20H26N2O5S2
Molecular Weight
438.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Spiraprilat

Spiraprilat is an azaspiro compound that is spirapril in which the ethyl ester group has been hydrolysed to the corresponding carboxylic acid group. It is the active metabolite of the angiotensin-converting enzyme (ACE) inhibitor spirapril. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an antihypertensive agent and a drug metabolite. It is a tertiary carboxamide, an azaspiro compound, a dicarboxylic acid, a dipeptide, a pyrrolidinecarboxylic acid, a secondary amino compound and a dithioketal.

CAS Number83602-05-5
PubChem CID3033702
IUPAC Name(8S)-7-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
Molecular FormulaC20H26N2O5S2
Molecular Weight438.6
XLogP0.3
Topological Polar Surface Area158
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count29
Formal Charge0
Complexity620
SMILES
C[C@@H](C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2)N[C@@H](CCC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C20H26N2O5S2/c1-13(21-15(18(24)25)8-7-14-5-3-2-4-6-14)17(23)22-12-20(28-9-10-29-20)11-16(22)19(26)27/h2-6,13,15-16,21H,7-12H2,1H3,(H,24,25)(H,26,27)/t13-,15-,16-/m0/s1
InChIKey
FMMDBLMCSDRUPA-BPUTZDHNSA-N
Chemical Structure
2D Structure
2D structure of Spiraprilat
CAS: 83602-05-5
CID: 3033702
Formula: C20H26N2O5S2
MW: 438.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.6
XLogP30.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass438.12831428
Monoisotopic Mass438.12831428
Topological Polar Surface Area158 Ų
Heavy Atom Count29
Formal Charge0
Complexity620
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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GTR19224769-01Spiraprilat

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