Basic information
- CAS
137863-90-2- Standard SMILES
CCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@H](C(=O)OC)C(C)C- InChIKey
SUQNCOFVJNHEKQ-DEOSSOPVSA-N- Molecular formula
- C25H30N2O3
- Average molar mass
- 406.5 g/mol
- Monoisotopic mass
- 406.22564282
Names & identifiers
- Preferred name
- N-((2'-Cyano(1,1'-biphenyl)-4-yl)methyl)-N-(1-oxopentyl)-L-valine methyl ester
- IUPAC
- methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
- English name
- Valsartan cyano analog methyl ester
- Molecular formula
- C25H30N2O3
- Molecular weight
- 406.52
Names & synonyms
Valsartan impurity FN-[(2'-CYANO[1,1'-BIPHENYL]-4-YL)METHYL]-N-(1-OXOPENTYL)-L-VALINE METHYL ESTER6X37Q93CWNL-Valine, N-((2'-cyano(1,1'-biphenyl)-4-yl)methyl)-N-(1-oxopentyl)-, methyl esterN-((2'-Cyano(1,1'-biphenyl)-4-yl)methyl)-N-(1-oxopentyl)-L-valine methyl esterL-Valine, N-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-N-(1-oxopentyl)-, methyl esterRefChem:201935604-049-4137863-90-2Valsartan Impurity 69UNII-6X37Q93CWNmethyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
Show more names
Valsartan Cyano Analog Methyl Ester(S)-methyl 2-(N-((2'-cyano-[1,1'-biphenyl]N-[(2'-Cyano[1,1'-biphenyl]-4-yl)methyl]-N-(1-oxopentyl)methyl N-valeryl-N-[(2'-cyanobiphenyl-4-yl)methyl]-L-valinate(S)-Methyl 2-(N-((2'-cyanobiphenyl-4-yl)Methyl)pentanaMido) -3-Methylbutanoate
(S)-Methyl 2-(N-((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoateValsartan Impurity 14N-[(2'-Cyano[1,1'-biphenyl]-4-yl)methyl]-N-pentanoyl-L-valine Methyl EsterSUQNCOFVJNHEKQ-DEOSSOPVSA-N[N-(2-Cyanobiphenyl-4-yl)methyl]n-valery-(l)-valine methyl esterL-Valine, N-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-N-(1-oxopentyl)-, methyl ester; N-[(2'-Cyano[1,1'-biphenyl]-4-yl)methyl]-N-(1-oxopentyl)-L-valine methyl esterMETHYL (2S)-2-[N-({2'-CYANO-[1,1'-BIPHENYL]-4-YL}METHYL)PENTANAMIDO]-3-METHYLBUTANOATESCHEMBL2033
Database identifiers
- CAS
137863-90-2- PubChem CID
- 16744795
- DTXSID
DTXSID801137642- UNII
- 6X37Q93CWN
- EC Number
- 604-049-4
- Nikkaji
- J3.276.464I
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 70.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 601
Physicochemical properties
- Boiling point
- 579.3 · 579.3±50.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (slightly)
- pka
- -0.99 · -0.99±0.70(Predicted)
- form
- Oil
- color
- Clear Colourless
- FDA UNII
- 6 X37Q93CWN · 6X37Q93CWN
Chemistry & industry
Applications
UsesN-[(2''-Cyano[1,1''-biphenyl]-4-yl)methyl]-N-(1-oxopentyl)-L-valine Methyl Ester is an impurity of the drug Valsartan (V095750), which is a nonpeptide angiotensin II AT1-receptor antagonist. Antihypertensive.
Upstream & downstream products
Downstream products
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Related reactions
8 records
Compound notes
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