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42761-75-1 molecular structure
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5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)-2-(pyrrolidin-2-ylformamido)pentanamide

ChemBase ID: 133958
Molecular Formular: C22H30N6O3
Molecular Mass: 426.512
Monoisotopic Mass: 426.23793885
SMILES and InChIs

SMILES:
COc1cc(cc2c1cccc2)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1
Canonical SMILES:
COc1cc(NC(=O)C(NC(=O)C2CCCN2)CCCNC(=N)N)cc2c1cccc2
InChI:
InChI=1S/C22H30N6O3/c1-31-19-13-15(12-14-6-2-3-7-16(14)19)27-21(30)18(9-5-11-26-22(23)24)28-20(29)17-8-4-10-25-17/h2-3,6-7,12-13,17-18,25H,4-5,8-11H2,1H3,(H,27,30)(H,28,29)(H4,23,24,26)
InChIKey:
VCBSBIGZWZKYIY-UHFFFAOYSA-N

Cite this record

CBID:133958 http://www.chembase.cn/molecule-133958.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)-2-(pyrrolidin-2-ylformamido)pentanamide
IUPAC Traditional name
5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)-2-(pyrrolidin-2-ylformamido)pentanamide
Synonyms
Pro-Arg 4-methoxy-β-naphthylamide acetate salt
CAS Number
42761-75-1
MDL Number
MFCD00066077
PubChem SID
162228235
24898854
PubChem CID
3518226

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P7521 external link Add to cart Please log in.
Data Source Data ID
PubChem 3518226 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.492499  H Acceptors
H Donor LogD (pH = 5.5) -4.8620486 
LogD (pH = 7.4) -3.742403  Log P 0.3720128 
Molar Refractivity 129.9782 cm3 Polarizability 46.807667 Å3
Polar Surface Area 141.36 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
light orange powder expand Show data source
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 - P7521 external link
Substrates
Fluorogenic substrate for cathepsin c

REFERENCES

REFERENCES

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PATENTS

PATENTS

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