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107535-01-3 molecular structure
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5-carbamimidamido-N-(1-carbamoyl-2-phenylethyl)-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}pentanamide

ChemBase ID: 103857
Molecular Formular: C22H32N8O5
Molecular Mass: 488.54008
Monoisotopic Mass: 488.24956616
SMILES and InChIs

SMILES:
NC(=N)NCCCC(NC(=O)CNC(=O)C1CCC(=O)N1)C(=O)NC(Cc1ccccc1)C(=O)N
Canonical SMILES:
O=C(NC(C(=O)NC(C(=O)N)Cc1ccccc1)CCCNC(=N)N)CNC(=O)C1CCC(=O)N1
InChI:
InChI=1S/C22H32N8O5/c23-19(33)16(11-13-5-2-1-3-6-13)30-21(35)14(7-4-10-26-22(24)25)29-18(32)12-27-20(34)15-8-9-17(31)28-15/h1-3,5-6,14-16H,4,7-12H2,(H2,23,33)(H,27,34)(H,28,31)(H,29,32)(H,30,35)(H4,24,25,26)
InChIKey:
CMWHGNOBFVLNTC-UHFFFAOYSA-N

Cite this record

CBID:103857 http://www.chembase.cn/molecule-103857.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-carbamimidamido-N-(1-carbamoyl-2-phenylethyl)-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}pentanamide
IUPAC Traditional name
5-carbamimidamido-N-(1-carbamoyl-2-phenylethyl)-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}pentanamide
Synonyms
Antho-RFamide
pGlu-Gly-Arg-Phe amide acetate salt
PyroGLU-GLY-ARG-PHE AMIDE
CAS Number
107535-01-3
MDL Number
MFCD00133753
PubChem SID
162090763
24898922
PubChem CID
3548974

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3548974 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.036199  H Acceptors
H Donor LogD (pH = 5.5) -5.544108 
LogD (pH = 7.4) -5.5288277  Log P -3.6905656 
Molar Refractivity 135.3531 cm3 Polarizability 48.253613 Å3
Polar Surface Area 221.39 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
MSDS Link
Download expand Show data source
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
Gene Information
mouse ... Nts(67405) expand Show data source
Purity
≥97% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C22H32N8O5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02153102 external link
A neuropeptide originally isolated from the pennatulid Renilla koellikeri and the sea anemone Anthopleura elegantissima.
Sigma Aldrich - P9799 external link
Biochem/physiol Actions
May be a neurotransmitter at neuromuscular junctions.
Other Notes
Neuropeptide originally isolated from the pennatulid Renilla koellikeri and the sea anemone Anthopleura elegantissima

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Grimmelikhuijzen, C.J.P. and Graff, D., Proc. Natl. Acad. Sci. USA, 83: 9817, (1986).
  • • Gimmelikhuijzen, C.J.P. and Gregor, A., FEBS Lett., 211: 105, (1987).
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PATENTS

PATENTS

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INTERNET

INTERNET

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