tert-butyl 4-(2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido)-4-({1-[(4-methyl-1-oxopentan-2-yl)carbamoyl]ethyl}carbamoyl)butanoate

• ChemBase ID: 106020
• Molecular Formular: C32H50N4O8
• Molecular Mass: 618.7614
• Monoisotopic Mass: 618.36286458
• SMILES: CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NC(CC(C)C)C=O
• Canonical SMILES: O=CC(NC(=O)C(NC(=O)C(NC(=O)C(C(CC)C)NC(=O)OCc1ccccc1)CCC(=O)OC(C)(C)C)C)CC(C)C
• InChI: InChI=1S/C32H50N4O8/c1-9-21(4)27(36-31(42)43-19-23-13-11-10-12-14-23)30(41)35-25(15-16-26(38)44-32(6,7)8)29(40)33-22(5)28(39)34-24(18-37)17-20(2)3/h10-14,18,20-22,24-25,27H,9,15-17,19H2,1-8H3,(H,33,40)(H,34,39)(H,35,41)(H,36,42)
• InChIKey: TYFTWYMXUWCOOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido)-4-({1-[(4-methyl-1-oxopentan-2-yl)carbamoyl]ethyl}carbamoyl)butanoate
• IUPAC Traditional name: tert-butyl 4-(2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido)-4-({1-[(4-methyl-1-oxopentan-2-yl)carbamoyl]ethyl}carbamoyl)butanoate
• Synonyms: PROTEASOME INHIBITOR I

Database IDs

• PubChem SID: 162105359
• PubChem CID: 24906271

CALCULATED PROPERTIES

• Acid pKa: 11.976891
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.248603
• LogD (pH = 7.4): 3.248593
• Log P: 3.2486033
• Molar Refractivity: 163.7794 cm^3
• Polarizability: 64.64175 Å^3
• Polar Surface Area: 169.0 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: ≥97%

DETAILS

MP Biomedicals - 02195931

(Z-Ile-Glu(OtBu)-Ala-Leucinal; PSI)
Purity: ≥97%
Cell permeable inhibitor of chymotrypsin-like activity of 20S proteasome.