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Ilepatril

CAT: 0926-YTA28962-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-YTA28962-01Size:5 mg
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CAS Number
473289-62-2
MDL Number
MFCD09954127
Smiles
C1CN (CCC1=O) CC2=C (C=CC (=C2) Br) Cl
Molecular Formula
C22H28N2O5S
Molecular Weight
432.50 g/mol
Controlled
No

Chemical Information

Ilepatril

Ilepatril is a dual angiotensin-converting enzyme and neutral endopeptidase inhibitor, for the treatment of hypertension and diabetic nephropathy.

CAS Number473289-62-2
PubChem CID9824131
IUPAC Name(4S,7S,12bR)-7-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
Molecular FormulaC22H28N2O5S
Molecular Weight432.5
XLogP3
Topological Polar Surface Area129
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity697
SMILES
CC(C)[C@@H](C(=O)N[C@H]1CC2=CC=CC=C2[C@H]3CCC[C@H](N3C1=O)C(=O)O)SC(=O)C
InChI
InChI=1S/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)/t16-,17+,18-,19-/m0/s1
InChIKey
FXKFFTMLFPWYFH-RDGPPVDQSA-N
Chemical Structure
2D Structure
2D structure of Ilepatril
CAS: 473289-62-2
CID: 9824131
Formula: C22H28N2O5S
MW: 432.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.5
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass432.17189317
Monoisotopic Mass432.17189317
Topological Polar Surface Area129 Ų
Heavy Atom Count30
Formal Charge0
Complexity697
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
sc-491271Ilepatril
GTR19277517-01Ilepatril TFA

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