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

• ChemBase ID: 213231
• Molecular Formular: C30H33ClN4O2
• Molecular Mass: 517.06162
• Monoisotopic Mass: 516.229204
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)Nc1ccc(cc1)C(C)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)Nc1ccc(cc1)C(C)C.Cl
• InChI: InChI=1S/C30H32N4O2.ClH/c1-19(2)20-11-13-24(14-12-20)33-30(36)28(16-23-18-31-26-10-6-5-9-25(23)26)34-29(35)27-15-21-7-3-4-8-22(21)17-32-27;/h3-14,18-19,27-28,31-32H,15-17H2,1-2H3,(H,33,36)(H,34,35);1H/t27-,28-;/m0./s1
• InChIKey: KSKJXRUOLSXBFB-DHBRAOIWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269141
• PubChem CID: 44666984

CALCULATED PROPERTIES

• Acid pKa: 12.603645
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 3.1141531
• LogD (pH = 7.4): 4.7655277
• Log P: 5.159303
• Molar Refractivity: 143.9165 cm^3
• Polarizability: 56.302574 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