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

• ChemBase ID: 212760
• Molecular Formular: C27H33ClN4O2
• Molecular Mass: 481.02952
• Monoisotopic Mass: 480.229204
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)NC1CCCCC1)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: O=C([C@H]1NCc2c(C1)cccc2)N[C@H](C(=O)NC1CCCCC1)Cc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C27H32N4O2.ClH/c32-26(24-14-18-8-4-5-9-19(18)16-29-24)31-25(27(33)30-21-10-2-1-3-11-21)15-20-17-28-23-13-7-6-12-22(20)23;/h4-9,12-13,17,21,24-25,28-29H,1-3,10-11,14-16H2,(H,30,33)(H,31,32);1H/t24-,25-;/m0./s1
• InChIKey: NHKHNLDENFIJAK-DKIIUIKKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268670
• PubChem CID: 52994169

CALCULATED PROPERTIES

• Acid pKa: 12.720165
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.6508459
• LogD (pH = 7.4): 3.3022213
• Log P: 3.695996
• Molar Refractivity: 129.1815 cm^3
• Polarizability: 51.570038 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