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Quinapril EP Impurity E

CAT: 1596-AR-Q01085-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-Q01085-02Size:25 Units
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CAS Number
2055735-09-4
Synonyms
(S) -2- ((S) -2- (((S) -4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl) amino) propanoyl) -1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; Quinapril Cyclohexyl Analog
Molecular Formula
C25H36N2O5
Molecular Weight
444.58
API Name
Quinapril

Chemical Information

Quinapril EP Impurity E
CAS Number2055735-09-4
PubChem CID76972010
IUPAC Name(3S)-2-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Molecular FormulaC25H36N2O5
Molecular Weight444.6
XLogP2.4
Topological Polar Surface Area95.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count32
Formal Charge0
Complexity648
SMILES
CCOC(=O)[C@H](CCC1CCCCC1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O
InChI
InChI=1S/C25H36N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h7-8,11-12,17-18,21-22,26H,3-6,9-10,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1
InChIKey
BBNGRGSFEKFADW-HSQYWUDLSA-N
Chemical Structure
2D Structure
2D structure of Quinapril EP Impurity E
CAS: 2055735-09-4
CID: 76972010
Formula: C25H36N2O5
MW: 444.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.6
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass444.26242225
Monoisotopic Mass444.26242225
Topological Polar Surface Area95.9 Ų
Heavy Atom Count32
Formal Charge0
Complexity648
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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