benzyl (3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-(2H5)phenylbutan-2-yl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

• ChemBase ID: 177267
• Molecular Formular: C32H36N2O5
• Molecular Mass: 528.63864
• Monoisotopic Mass: 528.26242226
• SMILES: c1ccc2c(c1)C[C@H](N(C2)C(=O)[C@@H](N[C@H](C(=O)OCC)CCc1ccccc1)C)C(=O)OCc1ccccc1
• Canonical SMILES: CCOC(=O)[C@@H](N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)OCc1ccccc1)C)CCc1ccccc1
• InChI: InChI=1S/C32H36N2O5/c1-3-38-31(36)28(19-18-24-12-6-4-7-13-24)33-23(2)30(35)34-21-27-17-11-10-16-26(27)20-29(34)32(37)39-22-25-14-8-5-9-15-25/h4-17,23,28-29,33H,3,18-22H2,1-2H3/t23-,28-,29-/m0/s1
• InChIKey: XSOUEGBLZLHHGC-OIFPXGRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-(^2H₅)phenylbutan-2-yl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• IUPAC Traditional name: benzyl (3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-(^2H₅)phenylbutan-2-yl]amino}propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• Synonyms: [3S-[2[R*(R*)],3R*]]-2-[2-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic Acid Phenylmethyl Ester; Quinapril-d5 Benzyl Ester

Database IDs

• PubChem SID: 164233177
• PubChem CID: 71751926

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2975893
• LogD (pH = 7.4): 5.4666476
• Log P: 5.4692917
• Molar Refractivity: 149.3375 cm^3
• Polarizability: 58.848564 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ehtyl Acetate; Methanol
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - Q669992

Labelled Quinapril derivative, an angiotensin converting enzyme (ACE) inhibitor.