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

• ChemBase ID: 211011
• Molecular Formular: C29H31ClN4O2
• Molecular Mass: 503.03504
• Monoisotopic Mass: 502.21355393
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)NC(c1ccccc1)C)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: O=C([C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H]1NCc2c(C1)cccc2)NC(c1ccccc1)C.Cl
• InChI: InChI=1S/C29H30N4O2.ClH/c1-19(20-9-3-2-4-10-20)32-29(35)27(16-23-18-30-25-14-8-7-13-24(23)25)33-28(34)26-15-21-11-5-6-12-22(21)17-31-26;/h2-14,18-19,26-27,30-31H,15-17H2,1H3,(H,32,35)(H,33,34);1H/t19?,26-,27-;/m0./s1
• InChIKey: HWXDZSAIJWUIGL-VSNAXQOTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266921
• PubChem CID: 44667146

CALCULATED PROPERTIES

• Acid pKa: 12.666099
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.9926236
• LogD (pH = 7.4): 3.6439984
• Log P: 4.0377736
• Molar Refractivity: 137.1987 cm^3
• Polarizability: 54.547188 Å^3
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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