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

• ChemBase ID: 207976
• Molecular Formular: C25H41ClN4O3
• Molecular Mass: 481.07104
• Monoisotopic Mass: 480.28671887
• SMILES: N(C(=O)C1CCN(C(=O)[C@H](CC(C)C)N)CC1)[C@H](C(=O)NCc1ccc(cc1)C)C(C)C.Cl
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)C(C)C)N)C.Cl
• InChI: InChI=1S/C25H40N4O3.ClH/c1-16(2)14-21(26)25(32)29-12-10-20(11-13-29)23(30)28-22(17(3)4)24(31)27-15-19-8-6-18(5)7-9-19;/h6-9,16-17,20-22H,10-15,26H2,1-5H3,(H,27,31)(H,28,30);1H/t21-,22-;/m0./s1
• InChIKey: JSLLZRXWOVFITM-VROPFNGYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263886
• PubChem CID: 52994039

CALCULATED PROPERTIES

• Acid pKa: 12.801298
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.28080162
• LogD (pH = 7.4): 1.3343664
• Log P: 2.3945231
• Molar Refractivity: 126.8341 cm^3
• Polarizability: 49.66183 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