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100900-26-3 molecular structure
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(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamido-N-(naphthalen-2-yl)pentanamide trihydrochloride

ChemBase ID: 134231
Molecular Formular: C22H36Cl3N9O2
Molecular Mass: 564.93934
Monoisotopic Mass: 563.20575448
SMILES and InChIs

SMILES:
c1ccc2cc(ccc2c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N.Cl.Cl.Cl
Canonical SMILES:
NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)cccc2)NC(=O)[C@H](CCCNC(=N)N)N.Cl.Cl.Cl
InChI:
InChI=1S/C22H33N9O2.3ClH/c23-17(7-3-11-28-21(24)25)19(32)31-18(8-4-12-29-22(26)27)20(33)30-16-10-9-14-5-1-2-6-15(14)13-16;;;/h1-2,5-6,9-10,13,17-18H,3-4,7-8,11-12,23H2,(H,30,33)(H,31,32)(H4,24,25,28)(H4,26,27,29);3*1H/t17-,18-;;;/m0.../s1
InChIKey:
RNVXXFQJTJQVER-NCXIRTITSA-N

Cite this record

CBID:134231 http://www.chembase.cn/molecule-134231.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamido-N-(naphthalen-2-yl)pentanamide trihydrochloride
IUPAC Traditional name
(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamido-N-(naphthalen-2-yl)pentanamide trihydrochloride
Synonyms
Arg-Arg β-naphthylamide trihydrochloride
CAS Number
100900-26-3
MDL Number
MFCD00058045
PubChem SID
162228508
24890755
PubChem CID
56845774

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A3261 external link Add to cart Please log in.
Data Source Data ID
PubChem 56845774 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.844445  H Acceptors
H Donor LogD (pH = 5.5) -7.519249 
LogD (pH = 7.4) -5.8387327  Log P -0.90579855 
Molar Refractivity 149.3738 cm3 Polarizability 49.857857 Å3
Polar Surface Area 208.02 Å2 Rotatable Bonds 12 
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 - A3261 external link
Substrates
Substrate for dipeptidyl aminopeptidase III.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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