2-(2-aminoacetamido)-5-carbamimidamido-N-(4-nitrophenyl)pentanamide hydrochloride

• ChemBase ID: 132454
• Molecular Formular: C14H22ClN7O4
• Molecular Mass: 387.82198
• Monoisotopic Mass: 387.1421799
• SMILES: c1cc(ccc1NC(=O)C(CCCNC(=N)N)NC(=O)CN)[N+](=O)[O-].Cl
• Canonical SMILES: NCC(=O)NC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])CCCNC(=N)N.Cl
• InChI: InChI=1S/C14H21N7O4.ClH/c15-8-12(22)20-11(2-1-7-18-14(16)17)13(23)19-9-3-5-10(6-4-9)21(24)25;/h3-6,11H,1-2,7-8,15H2,(H,19,23)(H,20,22)(H4,16,17,18);1H
• InChIKey: MGFMNXNZZCRYAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoacetamido)-5-carbamimidamido-N-(4-nitrophenyl)pentanamide hydrochloride
• IUPAC Traditional name: 2-(2-aminoacetamido)-5-carbamimidamido-N-(4-nitrophenyl)pentanamide hydrochloride
• Synonyms: Gly-Arg-p-nitroanilide dihydrochloride

Database IDs

• CAS Number: 125455-61-0
• MDL Number: MFCD00083360
• PubChem SID: 162226731; 24895332
• PubChem CID: 16219448

CALCULATED PROPERTIES

• Acid pKa: 11.598091
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -5.8704014
• LogD (pH = 7.4): -4.1805596
• Log P: -1.6674949
• Molar Refractivity: 102.3286 cm^3
• Polarizability: 33.982746 Å^3
• Polar Surface Area: 191.94 Å^2
• Rotatable Bonds: 9
• 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

DETAILS

Sigma Aldrich - G8148

Substrates
Substrate for plasmin and urokinase