benzyl N-(1-{[5-amino-1-({1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]-3-(methylsulfanyl)propyl}carbamoyl)pentyl]carbamoyl}-2-methylpropyl)carbamate

• ChemBase ID: 133542
• Molecular Formular: C34H45N5O7S
• Molecular Mass: 667.8154
• Monoisotopic Mass: 667.30396981
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)OCc1ccccc1
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCSC)NC(=O)C(C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C34H45N5O7S/c1-21(2)30(39-34(44)45-20-23-10-6-5-7-11-23)33(43)38-26(12-8-9-16-35)32(42)37-27(15-17-47-4)31(41)36-24-13-14-25-22(3)18-29(40)46-28(25)19-24/h5-7,10-11,13-14,18-19,21,26-27,30H,8-9,12,15-17,20,35H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)
• InChIKey: QVSKZGQYQLYCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(1-{[5-amino-1-({1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]-3-(methylsulfanyl)propyl}carbamoyl)pentyl]carbamoyl}-2-methylpropyl)carbamate
• IUPAC Traditional name: benzyl N-(1-{[5-amino-1-({1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]-3-(methylsulfanyl)propyl}carbamoyl)pentyl]carbamoyl}-2-methylpropyl)carbamate
• Synonyms: Z-Val-Lys-Met 7-amido-4-methylcoumarin

Database IDs

• CAS Number: 141223-71-4
• MDL Number: MFCD00133589
• PubChem SID: 162227819; 24892517
• PubChem CID: 3272309

CALCULATED PROPERTIES

• Acid pKa: 11.94573
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.4377356
• LogD (pH = 7.4): 0.85834956
• Log P: 3.4616947
• Molar Refractivity: 182.2185 cm^3
• Polarizability: 70.41415 Å^3
• Polar Surface Area: 177.95 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Compostion: Peptide content, ~75%

DETAILS

Sigma Aldrich - C2681

Substrates
Substrate for amyloid A4-generating enzymes of Alzheimer′s disease.