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

• ChemBase ID: 213531
• Molecular Formular: C29H31ClN4O2
• Molecular Mass: 503.03504
• Monoisotopic Mass: 502.21355393
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)Nc1c(cc(cc1)C)C)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C29H30N4O2.ClH/c1-18-11-12-24(19(2)13-18)32-29(35)27(15-22-17-30-25-10-6-5-9-23(22)25)33-28(34)26-14-20-7-3-4-8-21(20)16-31-26;/h3-13,17,26-27,30-31H,14-16H2,1-2H3,(H,32,35)(H,33,34);1H/t26-,27-;/m0./s1
• InChIKey: WFPQMQYYARWPPE-WMXJXTQLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269441
• PubChem CID: 52994188

CALCULATED PROPERTIES

• Acid pKa: 12.621171
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.8959868
• LogD (pH = 7.4): 4.5473614
• Log P: 4.941137
• Molar Refractivity: 139.8081 cm^3
• Polarizability: 54.379246 Å^3
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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