N-(5-carbamimidamido-1-oxopentan-2-yl)-2-(2-acetamido-4-methylpentanamido)-4-methylpentanamide; trifluoroacetic acid

• ChemBase ID: 105989
• Molecular Formular: C22H39F3N6O6
• Molecular Mass: 540.5768696
• Monoisotopic Mass: 540.28831766
• SMILES: CC(C)CC(NC(=O)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C=O.OC(=O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.O=CC(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)CC(C)C)CCCNC(=N)N
• InChI: InChI=1S/C20H38N6O4.C2HF3O2/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22;3-2(4,5)1(6)7/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23);(H,6,7)
• InChIKey: WUHGBZVQELGOMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-carbamimidamido-1-oxopentan-2-yl)-2-(2-acetamido-4-methylpentanamido)-4-methylpentanamide; trifluoroacetic acid
• IUPAC Traditional name: N-(5-carbamimidamido-1-oxopentan-2-yl)-2-(2-acetamido-4-methylpentanamido)-4-methylpentanamide; trifluoroacetic acid
• Synonyms: Acetyl-Leu-Leu-Arg-al; LEUPEPTIN TRIFLUOROACETATE SALT

Database IDs

• CAS Number: 147385-61-3
• PubChem SID: 162087650
• PubChem CID: 44134799

CALCULATED PROPERTIES

• Acid pKa: 12.4916725
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -2.8089597
• LogD (pH = 7.4): -2.8059762
• Log P: -0.7743988
• Molar Refractivity: 124.3835 cm^3
• Polarizability: 44.33278 Å^3
• Polar Surface Area: 166.27 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate, Protect from light

Product Information

• Purity: ≥90%

DETAILS

MP Biomedicals - 02195623

Purity: =90%
Inhibitor for trypsin, plasmin, papain, and cathepsin B.