(2S)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)butanamide hydrochloride

• ChemBase ID: 210144
• Molecular Formular: C24H37ClN4O4
• Molecular Mass: 481.02798
• Monoisotopic Mass: 480.25033336
• SMILES: N(C(=O)C1CCN(C(=O)[C@H]2NCCC2)CC1)[C@H](C(=O)NCc1c(OC)cccc1)C(C)C.Cl
• Canonical SMILES: COc1ccccc1CNC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1.Cl
• InChI: InChI=1S/C24H36N4O4.ClH/c1-16(2)21(23(30)26-15-18-7-4-5-9-20(18)32-3)27-22(29)17-10-13-28(14-11-17)24(31)19-8-6-12-25-19;/h4-5,7,9,16-17,19,21,25H,6,8,10-15H2,1-3H3,(H,26,30)(H,27,29);1H/t19-,21-;/m0./s1
• InChIKey: AVWSWYCQHJBXJE-RQBPZYBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)butanamide hydrochloride
• IUPAC Traditional name: (2S)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)butanamide hydrochloride

Database IDs

• PubChem SID: 164266054
• PubChem CID: 44664269

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.718549
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2560778
• LogD (pH = 7.4): -1.4073465
• Log P: 0.9508903
• Molar Refractivity: 122.1495 cm^3
• Polarizability: 47.85951 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 8

PROPERTIES

Product Information

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