benzyl N-(1-{[1-({3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamate

• ChemBase ID: 105894
• Molecular Formular: C26H33N5O7
• Molecular Mass: 527.56952
• Monoisotopic Mass: 527.23799842
• SMILES: CC(C)CC(NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CC(CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C)C)C
• InChI: InChI=1S/C26H33N5O7/c1-16(2)14-22(25(34)29-20-10-12-21(13-11-20)31(36)37)30-24(33)17(3)27-23(32)18(4)28-26(35)38-15-19-8-6-5-7-9-19/h5-13,16-18,22H,14-15H2,1-4H3,(H,27,32)(H,28,35)(H,29,34)(H,30,33)
• InChIKey: QFSQXEZZCBIDKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(1-{[1-({3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamate
• IUPAC Traditional name: benzyl N-(1-{[1-({3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamate
• Synonyms: N-CBZ-Ala-Ala-Leu-pNA; SUBTILISIN A SUBSTRATE II

Database IDs

• CAS Number: 61043-33-2
• PubChem SID: 162093865
• PubChem CID: 44134952

CALCULATED PROPERTIES

• Acid pKa: 11.658869
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.1392574
• LogD (pH = 7.4): 3.1392365
• Log P: 3.139258
• Molar Refractivity: 140.0477 cm^3
• Polarizability: 53.169277 Å^3
• Polar Surface Area: 171.45 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: >95%

DETAILS

MP Biomedicals - 02195019

Purity: >95%
Lyophilized
Substrate for subtilisin A

REFERENCES

• Wtepanov, V.M., et al., Biochem. Biophys. Res. Commun. , 77 : 298, (1977).