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102047-33-6 molecular structure
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benzyl N-(1-{[4-carbamimidamido-1-({4-carbamimidamido-1-[(naphthalen-2-yl)carbamoyl]butyl}carbamoyl)butyl]carbamoyl}ethyl)carbamate hydrochloride

ChemBase ID: 132345
Molecular Formular: C33H45ClN10O5
Molecular Mass: 697.2274
Monoisotopic Mass: 696.32629227
SMILES and InChIs

SMILES:
CC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc2ccccc2c1)NC(=O)OCc1ccccc1.Cl
Canonical SMILES:
NC(=N)NCCCC(C(=O)NC(C(=O)Nc1ccc2c(c1)cccc2)CCCNC(=N)N)NC(=O)C(NC(=O)OCc1ccccc1)C.Cl
InChI:
InChI=1S/C33H44N10O5.ClH/c1-21(40-33(47)48-20-22-9-3-2-4-10-22)28(44)42-27(14-8-18-39-32(36)37)30(46)43-26(13-7-17-38-31(34)35)29(45)41-25-16-15-23-11-5-6-12-24(23)19-25;/h2-6,9-12,15-16,19,21,26-27H,7-8,13-14,17-18,20H2,1H3,(H,40,47)(H,41,45)(H,42,44)(H,43,46)(H4,34,35,38)(H4,36,37,39);1H
InChIKey:
SRSBQDNWDTXDRD-UHFFFAOYSA-N

Cite this record

CBID:132345 http://www.chembase.cn/molecule-132345.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-(1-{[4-carbamimidamido-1-({4-carbamimidamido-1-[(naphthalen-2-yl)carbamoyl]butyl}carbamoyl)butyl]carbamoyl}ethyl)carbamate hydrochloride
IUPAC Traditional name
benzyl N-(1-{[4-carbamimidamido-1-({4-carbamimidamido-1-[(naphthalen-2-yl)carbamoyl]butyl}carbamoyl)butyl]carbamoyl}ethyl)carbamate hydrochloride
Synonyms
Z-Ala-Arg-Arg 4-methoxy-β-naphthylamide acetate salt
CAS Number
102047-33-6
MDL Number
MFCD00079083
PubChem SID
24893069
162226622
PubChem CID
16219170

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C8536 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219170 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.38165  H Acceptors 10 
H Donor 10  LogD (pH = 5.5) -3.716663 
LogD (pH = 7.4) -3.709234  Log P 0.5693903 
Molar Refractivity 202.3512 cm3 Polarizability 70.26039 Å3
Polar Surface Area 249.43 Å2 Rotatable Bonds 18 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties 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
Gene Information
human ... CTSB(1508)mouse ... CTSB(13030)rat ... CTSB(64529) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C8536 external link
Amino Acid Sequence
Z-Ala-Arg-Arg-MNA
Substrates
Substrate for cathepsin B

REFERENCES

REFERENCES

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PATENTS

PATENTS

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