(2Z)-but-2-enedioic acid benzyl (3S)-6,7-dimethoxy-2-[(2S)-2-{[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

• ChemBase ID: 174694
• Molecular Formular: C37H42N2O11
• Molecular Mass: 690.73618
• Monoisotopic Mass: 690.27886017
• SMILES: c1(c(cc2c(c1)C[C@H](N(C2)C(=O)[C@@H](N[C@@H](CCc1ccccc1)C(=O)OC)C)C(=O)OCc1ccccc1)OC)OC.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: OC(=O)/C=C\C(=O)O.COC(=O)[C@@H](N[C@H](C(=O)N1Cc2cc(OC)c(cc2C[C@H]1C(=O)OCc1ccccc1)OC)C)CCc1ccccc1
• InChI: InChI=1S/C33H38N2O7.C4H4O4/c1-22(34-27(32(37)41-4)16-15-23-11-7-5-8-12-23)31(36)35-20-26-19-30(40-3)29(39-2)18-25(26)17-28(35)33(38)42-21-24-13-9-6-10-14-24;5-3(6)1-2-4(7)8/h5-14,18-19,22,27-28,34H,15-17,20-21H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t22-,27-,28-;/m0./s1
• InChIKey: YJYOSPZJTWQPTJ-AZUKLTGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-but-2-enedioic acid benzyl (3S)-6,7-dimethoxy-2-[(2S)-2-{[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• IUPAC Traditional name: maleic acid benzyl (3S)-6,7-dimethoxy-2-[(2S)-2-{[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• Synonyms: [3S-[2-(S),3S]]-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-[2-[[1-(methoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-3-isoquinolinecarboxylic Acid Benzyl Ester Maleate; Moexipril Methyl Benzyl Ester Maleate

Database IDs

• PubChem SID: 164230604
• PubChem CID: 71750769

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.6252904
• LogD (pH = 7.4): 4.7944946
• Log P: 4.797141
• Molar Refractivity: 157.5153 cm^3
• Polarizability: 62.025654 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Ethanol; Methanol
• Apperance: White Crystals

DETAILS

Toronto Research Chemicals - M485375

Moexipril (M485350) derivative.