CAS 82586-55-8|2-(2-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride|2-(2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propan...

General Information

Structure

Molecular Formula

C₂₅H₃₁ClN₂O₅

Molecular Mass

474.97704

Exact Mass

474.19214978

Charge

InChI

InChI=1S/C25H30N2O5.ClH/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;/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);1H/t17?,21-,22?;/m0./s1

InChIKey

IBBLRJGOOANPTQ-RZIUUCJASA-N

Canonic Smiles

CCOC(=O)[C@@H](NC(C(=O)N1Cc2ccccc2CC1C(=O)O)C)CCc1ccccc1.Cl

Isomeric Smiles

N1(C(=O)C(N[C@H](C(=O)OCC)CCc2ccccc2)C)C(Cc2c(C1)cccc2)C(=O)O.Cl

Calculated Properties

JChem

Acid pKa

3.7003553

H Acceptors

H Donor

LogD (pH = 5.5)

1.6842206

LogD (pH = 7.4)

0.31489024

Log P

1.9639356

Molar Refractivity

119.9558

Polarizability

47.146

Polar Surface Area

95.94

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2-(2-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochlorideAccuproAccuprilAcuprilAcequinAccureticQuinazilAccuprinQuinapril Hydrochloride

IUPAC Traditional name

2-(2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid hydrochloride 2-(2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride

IUPAC name

2-(2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride

Names and Identifiers

Registration numbers

PubChem SID

162219331

PubChem CID

51052076

CAS Number

82586-55-8

Registration numbers

Properties