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Trandolaprilat Monohydrate

CAS No.:
87679-71-8
Catalog Number:
AG004KA6
Molecular Formula:
C22H32N2O6
Molecular Weight:
420.4993
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Product Description
Catalog Number:
AG004KA6
Chemical Name:
Trandolaprilat Monohydrate
CAS Number:
87679-71-8
Molecular Formula:
C22H32N2O6
Molecular Weight:
420.4993
MDL Number:
MFCD09842610
IUPAC Name:
(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
InChI:
InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16+,17-,18-,19-/m0/s1
InChI Key:
AHYHTSYNOHNUSH-HXFGRODQSA-N
SMILES:
C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1.O
UNII:
RR6866VL0O
Properties
Complexity:
604  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
5  
Defined Bond Stereocenter Count:
0
Exact Mass:
402.215g/mol
Formal Charge:
0
Heavy Atom Count:
29  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
402.491g/mol
Monoisotopic Mass:
402.215g/mol
Rotatable Bond Count:
8  
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2  
Literature
Title Journal
Role of carboxylesterase 1 and impact of natural genetic variants on the hydrolysis of trandolapril. Biochemical pharmacology 20090401
Quantification of trandolapril and its metabolite trandolaprilat in human plasma by liquid chromatography/tandem mass spectrometry using solid-phase extraction. Rapid communications in mass spectrometry : RCM 20060101
Protective effects of quinaprilat and trandolaprilat, active metabolites of quinapril and trandolapril, on hemolysis induced by lysophosphatidylcholine in human erythrocytes. Biological & pharmaceutical bulletin 20030501
Effects of an angiotensin II receptor antagonist and angiotensin-converting enzyme inhibitors on burst forming units-erythroid in chronic hemodialysis patients. American journal of nephrology 20030101
Trandolaprilat, an angiotensin-converting enzyme inhibitor, is not excreted in bile via an ATP-dependent active transporter (cMOAT). Hypertension research : official journal of the Japanese Society of Hypertension 20010501
Compared properties of trandolapril, enalapril, and their diacid metabolites. Journal of cardiovascular pharmacology 19940101
Properties