(2S)-N-(2H-1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride

• ChemBase ID: 212315
• Molecular Formular: C28H27ClN4O4
• Molecular Mass: 518.99138
• Monoisotopic Mass: 518.17208304
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)Nc1cc2c(OCO2)cc1)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: O=C([C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H]1NCc2c(C1)cccc2)Nc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C28H26N4O4.ClH/c33-27(23-11-17-5-1-2-6-18(17)14-30-23)32-24(12-19-15-29-22-8-4-3-7-21(19)22)28(34)31-20-9-10-25-26(13-20)36-16-35-25;/h1-10,13,15,23-24,29-30H,11-12,14,16H2,(H,31,34)(H,32,33);1H/t23-,24-;/m0./s1
• InChIKey: MRXWYVYGHILHMI-UKOKCHKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2H-1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride
• IUPAC Traditional name: (2S)-N-(2H-1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride

Database IDs

• PubChem SID: 164268225
• PubChem CID: 44666917

CALCULATED PROPERTIES

• Acid pKa: 12.169063
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.4923792
• LogD (pH = 7.4): 3.1437426
• Log P: 3.5375276
• Molar Refractivity: 135.4926 cm^3
• Polarizability: 53.269558 Å^3
• Polar Surface Area: 104.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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