(2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide

• ChemBase ID: 217730
• Molecular Formular: C27H34N4O4
• Molecular Mass: 478.58326
• Monoisotopic Mass: 478.25800559
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C(C)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C(C)C
• InChI: InChI=1S/C27H34N4O4/c1-17(2)25(26(32)28-11-9-19-15-29-22-8-6-5-7-21(19)22)30-27(33)31-12-10-18-13-23(34-3)24(35-4)14-20(18)16-31/h5-8,13-15,17,25,29H,9-12,16H2,1-4H3,(H,28,32)(H,30,33)/t25-/m0/s1
• InChIKey: AINHJPTYGHUIPR-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273640
• PubChem CID: 16407726

CALCULATED PROPERTIES

• Acid pKa: 14.630889
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.219086
• LogD (pH = 7.4): 3.219086
• Log P: 3.219086
• Molar Refractivity: 135.4284 cm^3
• Polarizability: 53.232906 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds