benzyl N-[4-carbamimidamido-1-({4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)butyl]carbamate dihydrochloride

• ChemBase ID: 105885
• Molecular Formular: C26H38Cl2N10O6
• Molecular Mass: 657.54932
• Monoisotopic Mass: 656.23528435
• SMILES: Cl.Cl.NC(=N)NCCCC(NC(=O)OCc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: NC(=N)NCCCC(C(=O)NC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])CCCNC(=N)N)NC(=O)OCc1ccccc1.Cl.Cl
• InChI: InChI=1S/C26H36N10O6.2ClH/c27-24(28)31-14-4-8-20(22(37)33-18-10-12-19(13-11-18)36(40)41)34-23(38)21(9-5-15-32-25(29)30)35-26(39)42-16-17-6-2-1-3-7-17;;/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16H2,(H,33,37)(H,34,38)(H,35,39)(H4,27,28,31)(H4,29,30,32);2*1H
• InChIKey: HNIGITPTGZVJOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[4-carbamimidamido-1-({4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)butyl]carbamate dihydrochloride
• IUPAC Traditional name: benzyl N-[4-carbamimidamido-1-({4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)butyl]carbamate dihydrochloride
• Synonyms: Z-Arg-Arg-pNA 2HCl; CATHEPSIN B SUBSTRATE DIHYDROCHLORIDE

Database IDs

• PubChem SID: 162105897
• PubChem CID: 44134613

CALCULATED PROPERTIES

• Acid pKa: 12.326161
• H Acceptors: 11
• H Donor: 9
• LogD (pH = 5.5): -4.229631
• LogD (pH = 7.4): -4.2217703
• Log P: 0.033419207
• Molar Refractivity: 175.9283 cm^3
• Polarizability: 58.01073 Å^3
• Polar Surface Area: 266.15 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: >95%

DETAILS

MP Biomedicals - 02194968

Dihydrochloride
Purity: >95%
Lyophilized