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

• ChemBase ID: 218005
• Molecular Formular: C22H29N3O5
• Molecular Mass: 415.48276
• Monoisotopic Mass: 415.21072104
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)NCc1occc1)C(C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)N[C@H](C(=O)NCc1ccco1)C(C)C
• InChI: InChI=1S/C22H29N3O5/c1-14(2)20(21(26)23-12-17-6-5-9-30-17)24-22(27)25-8-7-15-10-18(28-3)19(29-4)11-16(15)13-25/h5-6,9-11,14,20H,7-8,12-13H2,1-4H3,(H,23,26)(H,24,27)/t20-/m0/s1
• InChIKey: WRYPMAYQBCGYEO-FQEVSTJZSA-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-methylbutanamide
• IUPAC Traditional name: (2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-(furan-2-ylmethyl)-3-methylbutanamide

Database IDs

• PubChem SID: 164273915
• PubChem CID: 16407991

CALCULATED PROPERTIES

• Acid pKa: 12.874647
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8919094
• LogD (pH = 7.4): 1.8919082
• Log P: 1.8919094
• Molar Refractivity: 111.9778 cm^3
• Polarizability: 43.096493 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds