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

• ChemBase ID: 132322
• Molecular Formular: C19H27ClN6O3
• Molecular Mass: 422.90908
• Monoisotopic Mass: 422.18331643
• SMILES: COc1cc(cc2c1cccc2)NC(=O)C(CCCNC(=N)N)NC(=O)CN.Cl
• Canonical SMILES: NCC(=O)NC(C(=O)Nc1cc(OC)c2c(c1)cccc2)CCCNC(=N)N.Cl
• InChI: InChI=1S/C19H26N6O3.ClH/c1-28-16-10-13(9-12-5-2-3-6-14(12)16)24-18(27)15(25-17(26)11-20)7-4-8-23-19(21)22;/h2-3,5-6,9-10,15H,4,7-8,11,20H2,1H3,(H,24,27)(H,25,26)(H4,21,22,23);1H
• InChIKey: ZMJQLLSJSFQLTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoacetamido)-5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)pentanamide hydrochloride
• IUPAC Traditional name: 2-(2-aminoacetamido)-5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)pentanamide hydrochloride
• Synonyms: Gly-Arg 4-methoxy-β-naphthylamide dihydrochloride

Database IDs

• CAS Number: 100940-56-5
• MDL Number: MFCD00237896
• PubChem SID: 24895034; 162226599
• PubChem CID: 16219383

CALCULATED PROPERTIES

• Acid pKa: 12.511681
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -4.978373
• LogD (pH = 7.4): -3.2903433
• Log P: -0.70168686
• Molar Refractivity: 117.9173 cm^3
• Polarizability: 42.012608 Å^3
• Polar Surface Area: 155.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 36/37
• 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: 2-8°C

DETAILS

Sigma Aldrich - G1013

Substrates
Substrate for dipeptidyl aminopeptidase I