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100900-33-2 molecular structure
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(2S)-5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)-2-(phenylformamido)pentanamide hydrochloride

ChemBase ID: 130922
Molecular Formular: C24H28ClN5O3
Molecular Mass: 469.96382
Monoisotopic Mass: 469.18806746
SMILES and InChIs

SMILES:
COc1cc(cc2c1cccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1.Cl
Canonical SMILES:
COc1cc(NC(=O)[C@@H](NC(=O)c2ccccc2)CCCNC(=N)N)cc2c1cccc2.Cl
InChI:
InChI=1S/C24H27N5O3.ClH/c1-32-21-15-18(14-17-10-5-6-11-19(17)21)28-23(31)20(12-7-13-27-24(25)26)29-22(30)16-8-3-2-4-9-16;/h2-6,8-11,14-15,20H,7,12-13H2,1H3,(H,28,31)(H,29,30)(H4,25,26,27);1H/t20-;/m0./s1
InChIKey:
HLUWKXWWJGXVBW-BDQAORGHSA-N

Cite this record

CBID:130922 http://www.chembase.cn/molecule-130922.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)-2-(phenylformamido)pentanamide hydrochloride
IUPAC Traditional name
(2S)-5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)-2-(phenylformamido)pentanamide hydrochloride
Synonyms
Nα-Benzoyl-L-arginine 4-methoxy-β-naphthylamide hydrochloride
CAS Number
100900-33-2
MDL Number
MFCD00058038
PubChem SID
24891536
162225200
PubChem CID
16218999

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B0885 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218999 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.919785  H Acceptors
H Donor LogD (pH = 5.5) 0.034759715 
LogD (pH = 7.4) 0.038024075  Log P 2.138497 
Molar Refractivity 135.2281 cm3 Polarizability 48.020092 Å3
Polar Surface Area 129.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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