Home > Compound List > Compound details
79642-99-2 molecular structure
click picture or here to close

4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid

ChemBase ID: 106567
Molecular Formular: C31H36N4O7
Molecular Mass: 576.64014
Monoisotopic Mass: 576.25839951
SMILES and InChIs

SMILES:
COc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCC(=O)O)cc2c1cccc2
Canonical SMILES:
COc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC(=O)O)C)C)cc2c1cccc2
InChI:
InChI=1S/C31H36N4O7/c1-19(32-27(36)14-9-15-28(37)38)29(39)33-20(2)30(40)35-25(16-21-10-5-4-6-11-21)31(41)34-23-17-22-12-7-8-13-24(22)26(18-23)42-3/h4-8,10-13,17-20,25H,9,14-16H2,1-3H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40)(H,37,38)/t19-,20-,25-/m0/s1
InChIKey:
QFJWKXYGBSQMDX-RLSLOFABSA-N

Cite this record

CBID:106567 http://www.chembase.cn/molecule-106567.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
IUPAC Traditional name
4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
Synonyms
Glut-Ala-Ala-Phe-MNA
Glut-AAF-MNA
Glut-Ala-Ala-Phe-4-Methoxy-2-Naphthylamine
N-(4-Carboxy-1-oxobutyl)-L-alanyl-L-alanyl-N-(4-methoxy-2-naphthalenyl)-L-phenylalaninamide
Glutaryl-Ala-Ala-Phe-4-methoxy-β-naphthylamide
CAS Number
79642-99-2
PubChem SID
162087213
PubChem CID
25108721

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25108721 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 1.020756 
LogD (pH = 7.4) -0.68842083  Log P 2.3589625 
Molar Refractivity 155.8399 cm3 Polarizability 61.07608 Å3
Polar Surface Area 162.93 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false  Acid pKa 4.179396 
H Acceptors

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Download expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals TRC TRC
MP Biomedicals - 03MNA083 external link
A fluorogenic/colorimetric substrate for Cathepsin G.
Toronto Research Chemicals - G597500 external link
A novel alkylamides of carboxyalkanoyl peptides which are capable of inhibiting elastase.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lively, N.O. et al., Biochimet. Biophys. Acta., 525:171 (1978).
  • • Yoshida, N. et al., Biochem., 19:5799 (1980).
  • • Deuerling, E., et al.: J. Bacteriol. 177, 4105 (1986)
  • • Jackson, D.G., et al.: J. Biol. Chem., 261, 8649 (1986)
  • • Adachi, T., et al.: J. Bacteriol., 172, 511 (1986)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle