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

• ChemBase ID: 211680
• Molecular Formular: C29H31ClN4O3
• Molecular Mass: 519.03444
• Monoisotopic Mass: 518.20846855
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)[C@H]1NCc2c(C1)cccc2)C(=O)NCc1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C29H30N4O3.ClH/c1-36-23-12-10-19(11-13-23)16-32-28(34)27(15-22-18-30-25-9-5-4-8-24(22)25)33-29(35)26-14-20-6-2-3-7-21(20)17-31-26;/h2-13,18,26-27,30-31H,14-17H2,1H3,(H,32,34)(H,33,35);1H/t26-,27-;/m0./s1
• InChIKey: VRUJSWKDPROYPJ-WMXJXTQLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267590
• PubChem CID: 44666860

CALCULATED PROPERTIES

• Acid pKa: 12.412943
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.418378
• LogD (pH = 7.4): 3.0697484
• Log P: 3.4635274
• Molar Refractivity: 139.2431 cm^3
• Polarizability: 55.19598 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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