Home > Compound List > Compound details
100940-56-5 molecular structure
click picture or here to close

2-(2-aminoacetamido)-5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)pentanamide hydrochloride

ChemBase ID: 132322
Molecular Formular: C19H27ClN6O3
Molecular Mass: 422.90908
Monoisotopic Mass: 422.18331643
SMILES and InChIs

SMILES:
COc1cc(cc2c1cccc2)NC(=O)C(CCCNC(=N)N)NC(=O)CN.Cl
Canonical SMILES:
NCC(=O)NC(C(=O)Nc1cc(OC)c2c(c1)cccc2)CCCNC(=N)N.Cl
InChI:
InChI=1S/C19H26N6O3.ClH/c1-28-16-10-13(9-12-5-2-3-6-14(12)16)24-18(27)15(25-17(26)11-20)7-4-8-23-19(21)22;/h2-3,5-6,9-10,15H,4,7-8,11,20H2,1H3,(H,24,27)(H,25,26)(H4,21,22,23);1H
InChIKey:
ZMJQLLSJSFQLTM-UHFFFAOYSA-N

Cite this record

CBID:132322 http://www.chembase.cn/molecule-132322.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-aminoacetamido)-5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)pentanamide hydrochloride
IUPAC Traditional name
2-(2-aminoacetamido)-5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)pentanamide hydrochloride
Synonyms
Gly-Arg 4-methoxy-β-naphthylamide dihydrochloride
CAS Number
100940-56-5
MDL Number
MFCD00237896
PubChem SID
162226599
24895034
PubChem CID
16219383

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G1013 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219383 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.511681  H Acceptors
H Donor LogD (pH = 5.5) -4.978373 
LogD (pH = 7.4) -3.2903433  Log P -0.70168686 
Molar Refractivity 117.9173 cm3 Polarizability 42.012608 Å3
Polar Surface Area 155.35 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
40 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H351 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Storage Temperature
2-8°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - G1013 external link
Substrates
Substrate for dipeptidyl aminopeptidase I

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle