(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride

• ChemBase ID: 211257
• Molecular Formular: C29H29ClN4O4
• Molecular Mass: 533.01796
• Monoisotopic Mass: 532.18773311
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)Nc1cc2c(OCCO2)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)OCCO2.Cl
• InChI: InChI=1S/C29H28N4O4.ClH/c34-28(24-13-18-5-1-2-6-19(18)16-31-24)33-25(14-20-17-30-23-8-4-3-7-22(20)23)29(35)32-21-9-10-26-27(15-21)37-12-11-36-26;/h1-10,15,17,24-25,30-31H,11-14,16H2,(H,32,35)(H,33,34);1H/t24-,25-;/m0./s1
• InChIKey: GGQMODLCKXOZDZ-DKIIUIKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride
• IUPAC Traditional name: (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride

Database IDs

• PubChem SID: 164267167
• PubChem CID: 52994121

CALCULATED PROPERTIES

• Acid pKa: 12.219681
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.382278
• LogD (pH = 7.4): 3.0336432
• Log P: 3.4274266
• Molar Refractivity: 140.6831 cm^3
• Polarizability: 55.115276 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