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

• ChemBase ID: 209785
• Molecular Formular: C24H39ClN4O3
• Molecular Mass: 467.04446
• Monoisotopic Mass: 466.27106881
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)C(C)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)Nc1ccc(cc1)C(C)C)C)N)C.Cl
• InChI: InChI=1S/C24H38N4O3.ClH/c1-15(2)14-21(25)24(31)28-12-10-19(11-13-28)23(30)26-17(5)22(29)27-20-8-6-18(7-9-20)16(3)4;/h6-9,15-17,19,21H,10-14,25H2,1-5H3,(H,26,30)(H,27,29);1H/t17-,21-;/m0./s1
• InChIKey: YHGFUZCJCKGENF-PVMVIUQGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265695
• PubChem CID: 52994085

CALCULATED PROPERTIES

• Acid pKa: 12.739205
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.1436129
• LogD (pH = 7.4): 1.4715543
• Log P: 2.531711
• Molar Refractivity: 123.9339 cm^3
• Polarizability: 47.81028 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