(2S)-N-cyclopropyl-2-{[6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}-3-methylbutanamide

• ChemBase ID: 217587
• Molecular Formular: C27H35N3O5
• Molecular Mass: 481.5839
• Monoisotopic Mass: 481.25767124
• SMILES: N1(C(=O)N[C@H](C(=O)NC2CC2)C(C)C)C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)N[C@H](C(=O)NC1CC1)C(C)C
• InChI: InChI=1S/C27H35N3O5/c1-16(2)24(26(31)28-19-8-9-19)29-27(32)30-13-12-18-14-22(34-4)23(35-5)15-21(18)25(30)17-6-10-20(33-3)11-7-17/h6-7,10-11,14-16,19,24-25H,8-9,12-13H2,1-5H3,(H,28,31)(H,29,32)/t24-,25?/m0/s1
• InChIKey: FMTUINWNBQPYBO-SKCDSABHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclopropyl-2-{[6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}-3-methylbutanamide
• IUPAC Traditional name: (2S)-N-cyclopropyl-2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonylamino]-3-methylbutanamide

Database IDs

• PubChem SID: 164273497
• PubChem CID: 16407586

CALCULATED PROPERTIES

• Acid pKa: 14.38489
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1993232
• LogD (pH = 7.4): 3.1993232
• Log P: 3.1993232
• Molar Refractivity: 132.9315 cm^3
• Polarizability: 51.6717 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds