(2S)-5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)-2-(phenylformamido)pentanamide hydrochloride

• ChemBase ID: 130922
• Molecular Formular: C24H28ClN5O3
• Molecular Mass: 469.96382
• Monoisotopic Mass: 469.18806746
• SMILES: COc1cc(cc2c1cccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1.Cl
• Canonical SMILES: COc1cc(NC(=O)[C@@H](NC(=O)c2ccccc2)CCCNC(=N)N)cc2c1cccc2.Cl
• InChI: InChI=1S/C24H27N5O3.ClH/c1-32-21-15-18(14-17-10-5-6-11-19(17)21)28-23(31)20(12-7-13-27-24(25)26)29-22(30)16-8-3-2-4-9-16;/h2-6,8-11,14-15,20H,7,12-13H2,1H3,(H,28,31)(H,29,30)(H4,25,26,27);1H/t20-;/m0./s1
• InChIKey: HLUWKXWWJGXVBW-BDQAORGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)-2-(phenylformamido)pentanamide hydrochloride
• IUPAC Traditional name: (2S)-5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)-2-(phenylformamido)pentanamide hydrochloride
• Synonyms: Nα-Benzoyl-L-arginine 4-methoxy-β-naphthylamide hydrochloride

Database IDs

• CAS Number: 100900-33-2
• MDL Number: MFCD00058038
• PubChem SID: 24891536; 162225200
• PubChem CID: 16218999

CALCULATED PROPERTIES

• Acid pKa: 12.919785
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.034759715
• LogD (pH = 7.4): 0.038024075
• Log P: 2.138497
• Molar Refractivity: 135.2281 cm^3
• Polarizability: 48.020092 Å^3
• Polar Surface Area: 129.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

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