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

• ChemBase ID: 217758
• Molecular Formular: C24H26N4O4S
• Molecular Mass: 466.55264
• Monoisotopic Mass: 466.16747633
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)Nc1nccs1)Cc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)N[C@H](C(=O)Nc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C24H26N4O4S/c1-31-20-13-17-8-10-28(15-18(17)14-21(20)32-2)24(30)26-19(12-16-6-4-3-5-7-16)22(29)27-23-25-9-11-33-23/h3-7,9,11,13-14,19H,8,10,12,15H2,1-2H3,(H,26,30)(H,25,27,29)/t19-/m0/s1
• InChIKey: ZOTWFLWEYQDTGC-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273668
• PubChem CID: 16407754

CALCULATED PROPERTIES

• Acid pKa: 10.572781
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2366276
• LogD (pH = 7.4): 3.2363548
• Log P: 3.236632
• Molar Refractivity: 126.8378 cm^3
• Polarizability: 48.073006 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