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24305-27-9 molecular structure
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1-[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanoyl]pyrrolidine-2-carboxamide

ChemBase ID: 103882
Molecular Formular: C16H22N6O4
Molecular Mass: 362.38368
Monoisotopic Mass: 362.17025321
SMILES and InChIs

SMILES:
NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1
Canonical SMILES:
O=C1CCC(N1)C(=O)NC(C(=O)N1CCCC1C(=O)N)Cc1nc[nH]c1
InChI:
InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)
InChIKey:
XNSAINXGIQZQOO-UHFFFAOYSA-N

Cite this record

CBID:103882 http://www.chembase.cn/molecule-103882.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanoyl]pyrrolidine-2-carboxamide
IUPAC Traditional name
1-[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanoyl]pyrrolidine-2-carboxamide
Synonyms
Thyrotropin Releasing Hormone
TRH
PyroGLU-HIS-PRO AMIDE
CAS Number
24305-27-9
EC Number
246-143-4
PubChem SID
162091545
PubChem CID
32281

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02153173 external link Add to cart Please log in.
Data Source Data ID
PubChem 32281 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.153014  H Acceptors
H Donor LogD (pH = 5.5) -3.711611 
LogD (pH = 7.4) -2.9796522  Log P -2.929305 
Molar Refractivity 89.189896 cm3 Polarizability 34.62961 Å3
Polar Surface Area 150.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
RTECS
TW3580000 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Bowers, C.Y., et al., J. Med. Chem., 14: 477, (1971).
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PATENTS

PATENTS

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INTERNET

INTERNET

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