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

• ChemBase ID: 218168
• Molecular Formular: C25H33N3O5
• Molecular Mass: 455.54662
• Monoisotopic Mass: 455.24202117
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)NCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H](C(C)C)NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C25H33N3O5/c1-16(2)23(24(29)26-14-17-6-8-20(31-3)9-7-17)27-25(30)28-11-10-18-12-21(32-4)22(33-5)13-19(18)15-28/h6-9,12-13,16,23H,10-11,14-15H2,1-5H3,(H,26,29)(H,27,30)/t23-/m0/s1
• InChIKey: TUOPMTVCAUZSBZ-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274078
• PubChem CID: 16408146

CALCULATED PROPERTIES

• Acid pKa: 14.314991
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6739914
• LogD (pH = 7.4): 2.6739914
• Log P: 2.6739914
• Molar Refractivity: 126.0501 cm^3
• Polarizability: 48.721046 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