(2S)-3-(1H-indol-3-yl)-N-(4-methylphenyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride

• ChemBase ID: 211353
• Molecular Formular: C28H29ClN4O2
• Molecular Mass: 489.00846
• Monoisotopic Mass: 488.19790387
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)Nc1ccc(cc1)C)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C28H28N4O2.ClH/c1-18-10-12-22(13-11-18)31-28(34)26(15-21-17-29-24-9-5-4-8-23(21)24)32-27(33)25-14-19-6-2-3-7-20(19)16-30-25;/h2-13,17,25-26,29-30H,14-16H2,1H3,(H,31,34)(H,32,33);1H/t25-,26-;/m0./s1
• InChIKey: IATZYIKDGUSBOR-CCQIZPNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-N-(4-methylphenyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-N-(4-methylphenyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride

Database IDs

• PubChem SID: 164267263
• PubChem CID: 44667135

CALCULATED PROPERTIES

• Acid pKa: 12.56833
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.3825655
• LogD (pH = 7.4): 4.0339394
• Log P: 4.4277153
• Molar Refractivity: 134.7669 cm^3
• Polarizability: 52.61245 Å^3
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds