(2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide hydrochloride

• ChemBase ID: 208120
• Molecular Formular: C24H38ClFN4O3
• Molecular Mass: 485.0349232
• Monoisotopic Mass: 484.261647
• SMILES: N(C(=O)C1CCN(C(=O)[C@H](CC(C)C)N)CC1)[C@H](C(=O)NCc1ccc(F)cc1)C(C)C.Cl
• Canonical SMILES: CC([C@@H](C(=O)NCc1ccc(cc1)F)NC(=O)C1CCN(CC1)C(=O)[C@H](CC(C)C)N)C.Cl
• InChI: InChI=1S/C24H37FN4O3.ClH/c1-15(2)13-20(26)24(32)29-11-9-18(10-12-29)22(30)28-21(16(3)4)23(31)27-14-17-5-7-19(25)8-6-17;/h5-8,15-16,18,20-21H,9-14,26H2,1-4H3,(H,27,31)(H,28,30);1H/t20-,21-;/m0./s1
• InChIKey: BWWCHYMHMFDZSX-GUTACTQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide hydrochloride
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide hydrochloride

Database IDs

• PubChem SID: 164264030
• PubChem CID: 52994044

CALCULATED PROPERTIES

• Acid pKa: 12.112246
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.65151334
• LogD (pH = 7.4): 0.963652
• Log P: 2.0238037
• Molar Refractivity: 122.0093 cm^3
• Polarizability: 47.57639 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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