tert-butyl N-(1-{[1-({1-[(4-nitrophenyl)carbamoyl]pentyl}carbamoyl)ethyl]carbamoyl}-2-phenylethyl)carbamate

• ChemBase ID: 132648
• Molecular Formular: C29H39N5O7
• Molecular Mass: 569.64926
• Monoisotopic Mass: 569.28494861
• SMILES: CCCCC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• Canonical SMILES: CCCCC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C29H39N5O7/c1-6-7-13-23(26(36)31-21-14-16-22(17-15-21)34(39)40)32-25(35)19(2)30-27(37)24(18-20-11-9-8-10-12-20)33-28(38)41-29(3,4)5/h8-12,14-17,19,23-24H,6-7,13,18H2,1-5H3,(H,30,37)(H,31,36)(H,32,35)(H,33,38)
• InChIKey: HNSVYXUELBPFEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-{[1-({1-[(4-nitrophenyl)carbamoyl]pentyl}carbamoyl)ethyl]carbamoyl}-2-phenylethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-{[1-({1-[(4-nitrophenyl)carbamoyl]pentyl}carbamoyl)ethyl]carbamoyl}-2-phenylethyl)carbamate
• Synonyms: Boc-D-Phe-Ala-Nle-p-nitroanilide

Database IDs

• CAS Number: 75935-65-8
• MDL Number: MFCD00038843
• PubChem SID: 162226925; 24891949
• PubChem CID: 5142287

CALCULATED PROPERTIES

• Acid pKa: 11.707367
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 4.28262
• LogD (pH = 7.4): 4.2826014
• Log P: 4.2826204
• Molar Refractivity: 153.9121 cm^3
• Polarizability: 58.669796 Å^3
• Polar Surface Area: 171.45 Å^2
• Rotatable Bonds: 15
• 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 - B8397

Substrates
Substrate for human granulocyte elastase