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71973-79-0 molecular structure
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3-[(1-{[1-({1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]-2-phenylethyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]propanoic acid

ChemBase ID: 132894
Molecular Formular: C29H32N4O8
Molecular Mass: 564.58638
Monoisotopic Mass: 564.222014
SMILES and InChIs

SMILES:
Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)O
Canonical SMILES:
O=C(NC(C(=O)NC(C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)Cc1ccccc1)C)C)CCC(=O)O
InChI:
InChI=1S/C29H32N4O8/c1-16-13-26(37)41-23-15-20(9-10-21(16)23)32-29(40)22(14-19-7-5-4-6-8-19)33-28(39)18(3)31-27(38)17(2)30-24(34)11-12-25(35)36/h4-10,13,15,17-18,22H,11-12,14H2,1-3H3,(H,30,34)(H,31,38)(H,32,40)(H,33,39)(H,35,36)
InChIKey:
HHPVJKZZYOXPLH-UHFFFAOYSA-N

Cite this record

CBID:132894 http://www.chembase.cn/molecule-132894.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(1-{[1-({1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]-2-phenylethyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]propanoic acid
IUPAC Traditional name
3-[(1-{[1-({1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]-2-phenylethyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]propanoic acid
Synonyms
N-Succinyl-Ala-Ala-Phe-7-amido-4-methylcoumarin
CAS Number
71973-79-0
MDL Number
MFCD00038448
PubChem SID
162227171
24899814
PubChem CID
3265780

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S8758 external link Add to cart Please log in.
Data Source Data ID
PubChem 3265780 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0904903  H Acceptors
H Donor LogD (pH = 5.5) -0.23072524 
LogD (pH = 7.4) -1.9128133  Log P 1.1920967 
Molar Refractivity 148.0981 cm3 Polarizability 56.51447 Å3
Polar Surface Area 180.0 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves 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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