(2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-3-methyl-N-(1,3-thiazol-2-yl)pentanamide

• ChemBase ID: 218485
• Molecular Formular: C21H28N4O4S
• Molecular Mass: 432.53642
• Monoisotopic Mass: 432.1831264
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)Nc1nccs1)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)Nc1nccs1)NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C21H28N4O4S/c1-5-13(2)18(19(26)24-20-22-7-9-30-20)23-21(27)25-8-6-14-10-16(28-3)17(29-4)11-15(14)12-25/h7,9-11,13,18H,5-6,8,12H2,1-4H3,(H,23,27)(H,22,24,26)/t13?,18-/m0/s1
• InChIKey: SODCDRYUBIFWJE-UWBLVGDVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274395
• PubChem CID: 16408447

CALCULATED PROPERTIES

• Acid pKa: 10.573639
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.912365
• LogD (pH = 7.4): 2.912093
• Log P: 2.9123695
• Molar Refractivity: 115.8154 cm^3
• Polarizability: 44.03181 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds