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874908-12-0 molecular structure
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4-{[(1-{2-[(4-carboxybutyl)amino]phenyl}-3-methylbutyl)carbamoyl]methyl}-2-ethoxybenzoic acid

ChemBase ID: 166651
Molecular Formular: C27H36N2O6
Molecular Mass: 484.58454
Monoisotopic Mass: 484.25733688
SMILES and InChIs

SMILES:
c1cccc(c1C(NC(=O)Cc1cc(c(cc1)C(=O)O)OCC)CC(C)C)NCCCCC(=O)O
Canonical SMILES:
CCOc1cc(ccc1C(=O)O)CC(=O)NC(c1ccccc1NCCCCC(=O)O)CC(C)C
InChI:
InChI=1S/C27H36N2O6/c1-4-35-24-16-19(12-13-21(24)27(33)34)17-25(30)29-23(15-18(2)3)20-9-5-6-10-22(20)28-14-8-7-11-26(31)32/h5-6,9-10,12-13,16,18,23,28H,4,7-8,11,14-15,17H2,1-3H3,(H,29,30)(H,31,32)(H,33,34)
InChIKey:
ZOMBGPVQRXZSGW-UHFFFAOYSA-N

Cite this record

CBID:166651 http://www.chembase.cn/molecule-166651.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(1-{2-[(4-carboxybutyl)amino]phenyl}-3-methylbutyl)carbamoyl]methyl}-2-ethoxybenzoic acid
IUPAC Traditional name
4-{[(1-{2-[(4-carboxybutyl)amino]phenyl}-3-methylbutyl)carbamoyl]methyl}-2-ethoxybenzoic acid
Synonyms
4-[2-[[1-[2-[(4-Carboxybutyl)amino]phenyl]-3-methylbutyl]amino]-2-oxoethyl]-2-ethoxybenzoic Acid
Repaglinide M2 metabolite
2-Despiperidyl-2-(5-carboxypentylamine) Repaglinide
CAS Number
874908-12-0
PubChem SID
162260784
PubChem CID
46781210

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D297170 external link Add to cart
PubChem 46781210 external link
Data Source Data ID Price
TRC
D297170 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781210 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.538518  H Acceptors
H Donor LogD (pH = 5.5) 1.3874791 
LogD (pH = 7.4) -1.8922998  Log P 3.264421 
Molar Refractivity 135.5913 cm3 Polarizability 51.579506 Å3
Polar Surface Area 124.96 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
45-52°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D297170 external link
A metabolite of Repaglinide (M2).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Balfour, J., et al.: Drugs, 61, 815 (2001)
  • • Backman, J., et al.: Clin. Pharmacol. Ther., 72, 685 (2001)
  • • Hatorp, V., et al.: Clin. Pharmacokinet., 41, 471 (2001)
  • • Niemi, M., et al.: Diabetologia, 46, 347 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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