(2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-(furan-2-ylmethyl)-3-phenylpropanamide

• ChemBase ID: 217877
• Molecular Formular: C26H29N3O5
• Molecular Mass: 463.52556
• Monoisotopic Mass: 463.21072104
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)NCc1occc1)Cc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)N[C@H](C(=O)NCc1ccco1)Cc1ccccc1
• InChI: InChI=1S/C26H29N3O5/c1-32-23-14-19-10-11-29(17-20(19)15-24(23)33-2)26(31)28-22(13-18-7-4-3-5-8-18)25(30)27-16-21-9-6-12-34-21/h3-9,12,14-15,22H,10-11,13,16-17H2,1-2H3,(H,27,30)(H,28,31)/t22-/m0/s1
• InChIKey: KILPCRBGBBJBLN-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273787
• PubChem CID: 16407866

CALCULATED PROPERTIES

• Acid pKa: 12.92719
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6607406
• LogD (pH = 7.4): 2.6607394
• Log P: 2.6607406
• Molar Refractivity: 127.6012 cm^3
• Polarizability: 48.981384 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds