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100940-58-7 molecular structure
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4-amino-4-{[({1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl}carbamoyl)methyl]carbamoyl}butanoic acid

ChemBase ID: 132323
Molecular Formular: C27H30N4O6
Molecular Mass: 506.5503
Monoisotopic Mass: 506.2165347
SMILES and InChIs

SMILES:
COc1cc(cc2c1cccc2)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCC(=O)O)N
Canonical SMILES:
COc1cc(NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(CCC(=O)O)N)cc2c1cccc2
InChI:
InChI=1S/C27H30N4O6/c1-37-23-15-19(14-18-9-5-6-10-20(18)23)30-27(36)22(13-17-7-3-2-4-8-17)31-24(32)16-29-26(35)21(28)11-12-25(33)34/h2-10,14-15,21-22H,11-13,16,28H2,1H3,(H,29,35)(H,30,36)(H,31,32)(H,33,34)
InChIKey:
PBDYNZJYYRZOFV-UHFFFAOYSA-N

Cite this record

CBID:132323 http://www.chembase.cn/molecule-132323.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-4-{[({1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl}carbamoyl)methyl]carbamoyl}butanoic acid
IUPAC Traditional name
4-amino-4-{[({1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl}carbamoyl)methyl]carbamoyl}butanoic acid
Synonyms
N-Glutaryl-Gly-Phe-4-methoxy-β-naphthylamide
CAS Number
100940-58-7
MDL Number
MFCD00055905
PubChem SID
162226600
24895294
PubChem CID
4184072

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G7135 external link Add to cart Please log in.
Data Source Data ID
PubChem 4184072 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7882245  H Acceptors
H Donor LogD (pH = 5.5) -0.9180188 
LogD (pH = 7.4) -0.97733885  Log P -0.91527647 
Molar Refractivity 137.1983 cm3 Polarizability 54.017166 Å3
Polar Surface Area 159.85 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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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