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129988-00-7 molecular structure
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benzyl 2-{[1-(2-methoxy-2-oxoacetyl)pyrrolidin-2-yl]formamido}-3-phenylpropanoate

ChemBase ID: 105313
Molecular Formular: C24H26N2O6
Molecular Mass: 438.47304
Monoisotopic Mass: 438.17908656
SMILES and InChIs

SMILES:
COC(=O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1
Canonical SMILES:
COC(=O)C(=O)N1CCCC1C(=O)NC(C(=O)OCc1ccccc1)Cc1ccccc1
InChI:
InChI=1S/C24H26N2O6/c1-31-24(30)22(28)26-14-8-13-20(26)21(27)25-19(15-17-9-4-2-5-10-17)23(29)32-16-18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3,(H,25,27)
InChIKey:
DQPXNIBWDJBVFH-UHFFFAOYSA-N

Cite this record

CBID:105313 http://www.chembase.cn/molecule-105313.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 2-{[1-(2-methoxy-2-oxoacetyl)pyrrolidin-2-yl]formamido}-3-phenylpropanoate
IUPAC Traditional name
benzyl 2-{[1-(2-methoxy-2-oxoacetyl)pyrrolidin-2-yl]formamido}-3-phenylpropanoate
Synonyms
Harvard Peptide
N-CARBOMETHOXYCARBONYL-D-PRO-D-PHE BENZYL ESTER
N-CARBOMETHOXYCARBONYL-PRO-PHE BENZYL ESTER
CAS Number
129988-00-7
PubChem SID
162092320
PubChem CID
3979228

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3979228 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.107121  H Acceptors
H Donor LogD (pH = 5.5) 2.8417969 
LogD (pH = 7.4) 2.8417895  Log P 2.8417969 
Molar Refractivity 115.4923 cm3 Polarizability 45.27247 Å3
Polar Surface Area 102.01 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125-128°C expand Show data source
Storage Condition
0°C expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02159736 external link
Blocks gp120 binding to CD4 glycoprotein and inhibits HIV infection, but is less active than the D -isomer peptide.
MP Biomedicals - 02159735 external link
Blocks gp120 binding to CD4 glycoprotein. Reported to inhibit infection by HIV.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Finberg, R.W., et al., Science , 249 : 287, (1990).
  • • Finberg, R. W., et al., Science , 249 : 287, (1990).
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PATENTS

PATENTS

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INTERNET

INTERNET

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