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55145-12-5 molecular structure
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4-[({[({1-[(naphthalen-2-yl)carbamoyl]-2-phenylethyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]butanoic acid

ChemBase ID: 131539
Molecular Formular: C28H30N4O6
Molecular Mass: 518.561
Monoisotopic Mass: 518.2165347
SMILES and InChIs

SMILES:
c1ccc(cc1)CC(C(=O)Nc1ccc2ccccc2c1)NC(=O)CNC(=O)CNC(=O)CCCC(=O)O
Canonical SMILES:
O=C(NC(C(=O)Nc1ccc2c(c1)cccc2)Cc1ccccc1)CNC(=O)CNC(=O)CCCC(=O)O
InChI:
InChI=1S/C28H30N4O6/c33-24(11-6-12-27(36)37)29-17-25(34)30-18-26(35)32-23(15-19-7-2-1-3-8-19)28(38)31-22-14-13-20-9-4-5-10-21(20)16-22/h1-5,7-10,13-14,16,23H,6,11-12,15,17-18H2,(H,29,33)(H,30,34)(H,31,38)(H,32,35)(H,36,37)
InChIKey:
SCRMMJVITKQLCL-UHFFFAOYSA-N

Cite this record

CBID:131539 http://www.chembase.cn/molecule-131539.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[({[({1-[(naphthalen-2-yl)carbamoyl]-2-phenylethyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]butanoic acid
IUPAC Traditional name
4-[({[({1-[(naphthalen-2-yl)carbamoyl]-2-phenylethyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]butanoic acid
Synonyms
N-Glutaryl-Gly-Gly-Phe-β-naphthylamide
CAS Number
55145-12-5
MDL Number
MFCD00133607
PubChem SID
162225817
PubChem CID
3272310

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G4636 external link Add to cart Please log in.
Data Source Data ID
PubChem 3272310 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0780807  H Acceptors
H Donor LogD (pH = 5.5) -0.05557393 
LogD (pH = 7.4) -1.7334921  Log P 1.3791052 
Molar Refractivity 140.3889 cm3 Polarizability 54.86677 Å3
Polar Surface Area 153.7 Å2 Rotatable Bonds 13 
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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - G4636 external link
Substrates
Substrate for chymotrypsin

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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