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

• ChemBase ID: 209633
• 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)NC(c1ccccc1)C.Cl
• Canonical SMILES: CC([C@@H](C(=O)NC(c1ccccc1)C)NC(=O)C1CCN(CC1)C(=O)[C@H](CC(C)C)N)C.Cl
• InChI: InChI=1S/C25H40N4O3.ClH/c1-16(2)15-21(26)25(32)29-13-11-20(12-14-29)23(30)28-22(17(3)4)24(31)27-18(5)19-9-7-6-8-10-19;/h6-10,16-18,20-22H,11-15,26H2,1-5H3,(H,27,31)(H,28,30);1H/t18?,21-,22-;/m0./s1
• InChIKey: BNWGCTKYLJHVRX-FRLMGZCSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265543
• PubChem CID: 52994080

CALCULATED PROPERTIES

• Acid pKa: 12.768931
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.37764785
• LogD (pH = 7.4): 1.2375202
• Log P: 2.2976768
• Molar Refractivity: 126.2117 cm^3
• Polarizability: 49.73858 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