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

• ChemBase ID: 207992
• Molecular Formular: C26H43ClN4O3
• Molecular Mass: 495.09762
• Monoisotopic Mass: 494.30236894
• SMILES: C(=O)([C@@H](NC(=O)C1CCN(C(=O)[C@H](CC(C)C)N)CC1)C(C)C)Nc1ccc(cc1)C(C)C.Cl
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C(C)C)C(C)C)N)C.Cl
• InChI: InChI=1S/C26H42N4O3.ClH/c1-16(2)15-22(27)26(33)30-13-11-20(12-14-30)24(31)29-23(18(5)6)25(32)28-21-9-7-19(8-10-21)17(3)4;/h7-10,16-18,20,22-23H,11-15,27H2,1-6H3,(H,28,32)(H,29,31);1H/t22-,23-;/m0./s1
• InChIKey: QBBDFLMTCVSFQR-SJEIDVEUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263902
• PubChem CID: 52994040

CALCULATED PROPERTIES

• Acid pKa: 12.702123
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7438817
• LogD (pH = 7.4): 2.3590496
• Log P: 3.4192064
• Molar Refractivity: 132.9295 cm^3
• Polarizability: 51.49221 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