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

• ChemBase ID: 213326
• Molecular Formular: C26H31ClN4O2
• Molecular Mass: 467.00294
• Monoisotopic Mass: 466.21355393
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)NC1CCCC1)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: O=C([C@H]1NCc2c(C1)cccc2)N[C@H](C(=O)NC1CCCC1)Cc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C26H30N4O2.ClH/c31-25(23-13-17-7-1-2-8-18(17)15-28-23)30-24(26(32)29-20-9-3-4-10-20)14-19-16-27-22-12-6-5-11-21(19)22;/h1-2,5-8,11-12,16,20,23-24,27-28H,3-4,9-10,13-15H2,(H,29,32)(H,30,31);1H/t23-,24-;/m0./s1
• InChIKey: NUGMESGYDCCBJW-UKOKCHKQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269236
• PubChem CID: 52994182

CALCULATED PROPERTIES

• Acid pKa: 12.6933775
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.2062774
• LogD (pH = 7.4): 2.8576522
• Log P: 3.2514274
• Molar Refractivity: 124.5805 cm^3
• Polarizability: 49.72486 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