(2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-[(4-methylphenyl)methyl]propanamide hydrochloride

• ChemBase ID: 210279
• Molecular Formular: C23H37ClN4O3
• Molecular Mass: 453.01788
• Monoisotopic Mass: 452.25541874
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)C)C)CC1)[C@H](CC(C)C)N.Cl
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)C)N)C.Cl
• InChI: InChI=1S/C23H36N4O3.ClH/c1-15(2)13-20(24)23(30)27-11-9-19(10-12-27)22(29)26-17(4)21(28)25-14-18-7-5-16(3)6-8-18;/h5-8,15,17,19-20H,9-14,24H2,1-4H3,(H,25,28)(H,26,29);1H/t17-,20-;/m0./s1
• InChIKey: FZHOZAPYEJCDNF-ZHXLSBKVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266189
• PubChem CID: 52994095

CALCULATED PROPERTIES

• Acid pKa: 12.840383
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1682962
• LogD (pH = 7.4): 0.4468712
• Log P: 1.507028
• Molar Refractivity: 117.8385 cm^3
• Polarizability: 45.980698 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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