(2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-4-(methylsulfanyl)-N-phenylbutanamide

• ChemBase ID: 218177
• Molecular Formular: C23H29N3O4S
• Molecular Mass: 443.55906
• Monoisotopic Mass: 443.18787742
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)Nc1ccccc1)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccccc1)NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H29N3O4S/c1-29-20-13-16-9-11-26(15-17(16)14-21(20)30-2)23(28)25-19(10-12-31-3)22(27)24-18-7-5-4-6-8-18/h4-8,13-14,19H,9-12,15H2,1-3H3,(H,24,27)(H,25,28)/t19-/m0/s1
• InChIKey: DIKZOCUTKMGGCD-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274087
• PubChem CID: 16408155

CALCULATED PROPERTIES

• Acid pKa: 13.305346
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8886912
• LogD (pH = 7.4): 2.8886907
• Log P: 2.8886912
• Molar Refractivity: 124.6258 cm^3
• Polarizability: 47.408974 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds