benzyl N-[1-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)-2-phenylethyl]carbamate

• ChemBase ID: 134050
• Molecular Formular: C33H36N6O6
• Molecular Mass: 612.67554
• Monoisotopic Mass: 612.2696329
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
• Canonical SMILES: NC(=N)NCCCC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C33H36N6O6/c1-21-17-29(40)45-28-19-24(14-15-25(21)28)37-30(41)26(13-8-16-36-32(34)35)38-31(42)27(18-22-9-4-2-5-10-22)39-33(43)44-20-23-11-6-3-7-12-23/h2-7,9-12,14-15,17,19,26-27H,8,13,16,18,20H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,34,35,36)
• InChIKey: ZZGDDBWFXDMARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[1-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)-2-phenylethyl]carbamate
• IUPAC Traditional name: benzyl N-[1-({4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)-2-phenylethyl]carbamate
• Synonyms: Z-Phe-Arg 7-amido-4-methylcoumarin hydrochloride

Database IDs

• CAS Number: 65147-22-0
• MDL Number: MFCD00077030
• PubChem SID: 162228327; 24893165
• PubChem CID: 5047642

CALCULATED PROPERTIES

• Acid pKa: 12.303196
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 0.92187184
• LogD (pH = 7.4): 0.9260623
• Log P: 2.959241
• Molar Refractivity: 179.5694 cm^3
• Polarizability: 64.31203 Å^3
• Polar Surface Area: 184.73 Å^2
• Rotatable Bonds: 14
• 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

• Concentration: ≥95%

DETAILS

Sigma Aldrich - C9521

Substrates
A fluorogenic substrate for plasma kallikrein.