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117756-24-8 molecular structure
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2-{2-[2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanamido]acetamido}-4-methyl-N-(naphthalen-2-yl)pentanamide

ChemBase ID: 155245
Molecular Formular: C31H34N4O5
Molecular Mass: 542.62546
Monoisotopic Mass: 542.25292021
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)Nc1ccc2ccccc2c1)NC(=O)CNC(=O)C(Cc1ccccc1)N1C(=O)CCC1=O
Canonical SMILES:
CC(CC(C(=O)Nc1ccc2c(c1)cccc2)NC(=O)CNC(=O)C(N1C(=O)CCC1=O)Cc1ccccc1)C
InChI:
InChI=1S/C31H34N4O5/c1-20(2)16-25(30(39)33-24-13-12-22-10-6-7-11-23(22)18-24)34-27(36)19-32-31(40)26(17-21-8-4-3-5-9-21)35-28(37)14-15-29(35)38/h3-13,18,20,25-26H,14-17,19H2,1-2H3,(H,32,40)(H,33,39)(H,34,36)
InChIKey:
SGVJLMFFXDTAFJ-UHFFFAOYSA-N

Cite this record

CBID:155245 http://www.chembase.cn/molecule-155245.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanamido]acetamido}-4-methyl-N-(naphthalen-2-yl)pentanamide
IUPAC Traditional name
2-{2-[2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanamido]acetamido}-4-methyl-N-(naphthalen-2-yl)pentanamide
Synonyms
N-Succinyl-Phe-Gly-Leu-β-naphthylamide
CAS Number
117756-24-8
MDL Number
MFCD00070360
PubChem SID
162249383
24899721
PubChem CID
3329945

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S6768 external link Add to cart Please log in.
Data Source Data ID
PubChem 3329945 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.24208  H Acceptors
H Donor LogD (pH = 5.5) 2.969365 
LogD (pH = 7.4) 2.9693594  Log P 2.969365 
Molar Refractivity 150.8776 cm3 Polarizability 59.21182 Å3
Polar Surface Area 124.68 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download 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
Empirical Formula (Hill Notation)
C31H36N4O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S6768 external link
Substrates
Substrate for an LHRH-degrading neutral endopeptidase

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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