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90614-48-5 molecular structure
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2-{[1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]formamido}-3-methylpentanoic acid

ChemBase ID: 103866
Molecular Formular: C17H31N3O4
Molecular Mass: 341.44574
Monoisotopic Mass: 341.23145649
SMILES and InChIs

SMILES:
CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(C)CC)C(=O)O
Canonical SMILES:
CCC(C(C(=O)O)NC(=O)C1CCCN1C(=O)C(C(CC)C)N)C
InChI:
InChI=1S/C17H31N3O4/c1-5-10(3)13(18)16(22)20-9-7-8-12(20)15(21)19-14(17(23)24)11(4)6-2/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)
InChIKey:
JNTMAZFVYNDPLB-UHFFFAOYSA-N

Cite this record

CBID:103866 http://www.chembase.cn/molecule-103866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]formamido}-3-methylpentanoic acid
IUPAC Traditional name
diprotin A
Synonyms
Ile-Pro-Ile
Diprotin A
ILE-PRO-ILE
CAS Number
90614-48-5
MDL Number
MFCD00038707
PubChem SID
162103020
24896160
PubChem CID
3107

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3107 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5953424  H Acceptors
H Donor LogD (pH = 5.5) -0.9808482 
LogD (pH = 7.4) -1.0360115  Log P -0.97957426 
Molar Refractivity 89.9744 cm3 Polarizability 35.810993 Å3
Polar Surface Area 112.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
RTECS
NR4737000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02153132 external link
An inhibitor of dipeptidyl aminopeptidase IV.
Sigma Aldrich - I9759 external link
Amino Acid Sequence
Ile-Pro-Ile
Biochem/physiol Actions
Inhibitor of dipeptidyl peptidase IV. Inhibits entry of HIV-1 or HIV-2 into T lymphoblastoid and monocytoid cell lines.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. I9759.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Umezawa, H., et al., J. Antibiot., 37: 422, (1985).
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PATENTS

PATENTS

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INTERNET

INTERNET

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