4-methyl-N-(4-nitrophenyl)-2-{2-[(5-oxopyrrolidin-2-yl)formamido]-3-phenylpropanamido}pentanamide

• ChemBase ID: 133643
• Molecular Formular: C26H31N5O6
• Molecular Mass: 509.55424
• Monoisotopic Mass: 509.22743374
• SMILES: CC(C)CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1
• Canonical SMILES: CC(CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(NC(=O)C1CCC(=O)N1)Cc1ccccc1)C
• InChI: InChI=1S/C26H31N5O6/c1-16(2)14-21(25(34)27-18-8-10-19(11-9-18)31(36)37)29-26(35)22(15-17-6-4-3-5-7-17)30-24(33)20-12-13-23(32)28-20/h3-11,16,20-22H,12-15H2,1-2H3,(H,27,34)(H,28,32)(H,29,35)(H,30,33)
• InChIKey: NLVMZXVGZDVXDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(4-nitrophenyl)-2-{2-[(5-oxopyrrolidin-2-yl)formamido]-3-phenylpropanamido}pentanamide
• IUPAC Traditional name: 4-methyl-N-(4-nitrophenyl)-2-{2-[(5-oxopyrrolidin-2-yl)formamido]-3-phenylpropanamido}pentanamide
• Synonyms: pGlu-Phe-Leu p-nitroanilide

Database IDs

• CAS Number: 85901-57-1
• MDL Number: MFCD00080242
• PubChem SID: 24898399; 162227920
• PubChem CID: 3617828

CALCULATED PROPERTIES

• Acid pKa: 11.119081
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.3220139
• LogD (pH = 7.4): 2.3219414
• Log P: 2.3220148
• Molar Refractivity: 136.5772 cm^3
• Polarizability: 51.729626 Å^3
• Polar Surface Area: 162.22 Å^2
• Rotatable Bonds: 11
• 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 - P3169

Substrates
Chromogenic substrate for thiol proteases such as papain, ficin and bromelain.