5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)-2-(pyrrolidin-2-ylformamido)pentanamide

• ChemBase ID: 133958
• Molecular Formular: C22H30N6O3
• Molecular Mass: 426.512
• Monoisotopic Mass: 426.23793885
• SMILES: COc1cc(cc2c1cccc2)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1
• Canonical SMILES: COc1cc(NC(=O)C(NC(=O)C2CCCN2)CCCNC(=N)N)cc2c1cccc2
• InChI: InChI=1S/C22H30N6O3/c1-31-19-13-15(12-14-6-2-3-7-16(14)19)27-21(30)18(9-5-11-26-22(23)24)28-20(29)17-8-4-10-25-17/h2-3,6-7,12-13,17-18,25H,4-5,8-11H2,1H3,(H,27,30)(H,28,29)(H4,23,24,26)
• InChIKey: VCBSBIGZWZKYIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)-2-(pyrrolidin-2-ylformamido)pentanamide
• IUPAC Traditional name: 5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)-2-(pyrrolidin-2-ylformamido)pentanamide
• Synonyms: Pro-Arg 4-methoxy-β-naphthylamide acetate salt

Database IDs

• CAS Number: 42761-75-1
• MDL Number: MFCD00066077
• PubChem SID: 162228235; 24898854
• PubChem CID: 3518226

CALCULATED PROPERTIES

• Acid pKa: 12.492499
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -4.8620486
• LogD (pH = 7.4): -3.742403
• Log P: 0.3720128
• Molar Refractivity: 129.9782 cm^3
• Polarizability: 46.807667 Å^3
• Polar Surface Area: 141.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: light orange powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - P7521

Substrates
Fluorogenic substrate for cathepsin c