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

• ChemBase ID: 208349
• Molecular Formular: C25H41ClN4O3
• Molecular Mass: 481.07104
• Monoisotopic Mass: 480.28671887
• SMILES: C(=O)([C@@H](NC(=O)C1CCN(C(=O)[C@H](CC(C)C)N)CC1)C(C)C)Nc1ccc(cc1)CC.Cl
• Canonical SMILES: CCc1ccc(cc1)NC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@H](CC(C)C)N.Cl
• InChI: InChI=1S/C25H40N4O3.ClH/c1-6-18-7-9-20(10-8-18)27-24(31)22(17(4)5)28-23(30)19-11-13-29(14-12-19)25(32)21(26)15-16(2)3;/h7-10,16-17,19,21-22H,6,11-15,26H2,1-5H3,(H,27,31)(H,28,30);1H/t21-,22-;/m0./s1
• InChIKey: GRQZRUAKQDDICX-VROPFNGYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264259
• PubChem CID: 52994052

CALCULATED PROPERTIES

• Acid pKa: 12.681808
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.45686278
• LogD (pH = 7.4): 2.0720305
• Log P: 3.1321871
• Molar Refractivity: 128.3809 cm^3
• Polarizability: 49.65186 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