(2S)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]pentanamide hydrochloride

• ChemBase ID: 212232
• Molecular Formular: C24H32ClN3O3
• Molecular Mass: 445.98218
• Monoisotopic Mass: 445.21321958
• SMILES: N(C(=O)[C@H]1NCc2c(C1)cccc2)[C@H](C(=O)NCc1ccc(cc1)OC)C(CC)C.Cl
• Canonical SMILES: CCC([C@@H](C(=O)NCc1ccc(cc1)OC)NC(=O)[C@H]1NCc2c(C1)cccc2)C.Cl
• InChI: InChI=1S/C24H31N3O3.ClH/c1-4-16(2)22(24(29)26-14-17-9-11-20(30-3)12-10-17)27-23(28)21-13-18-7-5-6-8-19(18)15-25-21;/h5-12,16,21-22,25H,4,13-15H2,1-3H3,(H,26,29)(H,27,28);1H/t16?,21-,22-;/m0./s1
• InChIKey: OGOUHMQTMRJLHG-KSNQKOBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]pentanamide hydrochloride
• IUPAC Traditional name: (2S)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]pentanamide hydrochloride

Database IDs

• PubChem SID: 164268142
• PubChem CID: 52994150

CALCULATED PROPERTIES

• Acid pKa: 12.428406
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.99535304
• LogD (pH = 7.4): 2.646723
• Log P: 3.040503
• Molar Refractivity: 117.1342 cm^3
• Polarizability: 45.903896 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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