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42761-77-3 molecular structure
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2-amino-5-carbamimidamido-N-{4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl}pentanamide

ChemBase ID: 131992
Molecular Formular: C23H35N9O3
Molecular Mass: 485.5825
Monoisotopic Mass: 485.28628603
SMILES and InChIs

SMILES:
COc1cc(cc2c1cccc2)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N
Canonical SMILES:
COc1cc(NC(=O)C(NC(=O)C(CCCNC(=N)N)N)CCCNC(=N)N)cc2c1cccc2
InChI:
InChI=1S/C23H35N9O3/c1-35-19-13-15(12-14-6-2-3-7-16(14)19)31-21(34)18(9-5-11-30-23(27)28)32-20(33)17(24)8-4-10-29-22(25)26/h2-3,6-7,12-13,17-18H,4-5,8-11,24H2,1H3,(H,31,34)(H,32,33)(H4,25,26,29)(H4,27,28,30)
InChIKey:
SYEDKPVXKRDNKP-UHFFFAOYSA-N

Cite this record

CBID:131992 http://www.chembase.cn/molecule-131992.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5-carbamimidamido-N-{4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl}pentanamide
IUPAC Traditional name
2-amino-5-carbamimidamido-N-{4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl}pentanamide
Synonyms
Arg-Arg 4-methoxy-β-naphthylamide trihydrochloride
CAS Number
42761-77-3
MDL Number
MFCD00058036
PubChem SID
24891444
162226269
PubChem CID
4582640

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A9398 external link Add to cart Please log in.
Data Source Data ID
PubChem 4582640 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.609067  H Acceptors 10 
H Donor LogD (pH = 5.5) -7.677002 
LogD (pH = 7.4) -5.9962583  Log P -1.2820245 
Molar Refractivity 155.837 cm3 Polarizability 52.38581 Å3
Polar Surface Area 217.25 Å2 Rotatable Bonds 13 
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
22-36 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
-20°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A9398 external link
Substrates
Fluorogenic substrate for dipeptidyl aminopeptidase III.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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