(2S)-N-(1-phenylethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 212095
• Molecular Formular: C23H28ClN3O2
• Molecular Mass: 413.94032
• Monoisotopic Mass: 413.18700483
• SMILES: N1(C(=O)[C@H]2NCc3c(C2)cccc3)[C@H](C(=O)NC(c2ccccc2)C)CCC1.Cl
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)[C@H]1NCc2c(C1)cccc2)NC(c1ccccc1)C.Cl
• InChI: InChI=1S/C23H27N3O2.ClH/c1-16(17-8-3-2-4-9-17)25-22(27)21-12-7-13-26(21)23(28)20-14-18-10-5-6-11-19(18)15-24-20;/h2-6,8-11,16,20-21,24H,7,12-15H2,1H3,(H,25,27);1H/t16?,20-,21-;/m0./s1
• InChIKey: NAYRRFABIPYRGB-YNLWWQKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(1-phenylethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: (2S)-N-(1-phenylethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide hydrochloride

Database IDs

• PubChem SID: 164268005
• PubChem CID: 44667093

CALCULATED PROPERTIES

• Acid pKa: 14.242584
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48172686
• LogD (pH = 7.4): 2.1430202
• Log P: 2.555351
• Molar Refractivity: 109.1823 cm^3
• Polarizability: 42.66166 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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