tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C21H25BrN4O4 — CID 171075070

IUPACtert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCn1cnc(-c2ccc3c(c2)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C3=O)c1Br
InChIInChI=1S/C21H25BrN4O4/c1-21(2,3)30-16(27)8-7-15(19(23)28)26-10-13-9-12(5-6-14(13)20(26)29)17-18(22)25(4)11-24-17/h5-6,9,11,15H,7-8,10H2,1-4H3,(H2,23,28)
InChIKeyYVCXGXIWCKAIOB-UHFFFAOYSA-N
MW477.36 g/mol
LogP2.78
Rot. Bonds6

About tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 171075070) has the molecular formula C21H25BrN4O4 and a molecular weight of 477.36 g/mol. Its IUPAC name is tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID171075070
Molecular FormulaC21H25BrN4O4
Molecular Weight477.36 g/mol
Exact Mass476.11
IUPAC Nametert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCn1cnc(-c2ccc3c(c2)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C3=O)c1Br
InChIInChI=1S/C21H25BrN4O4/c1-21(2,3)30-16(27)8-7-15(19(23)28)26-10-13-9-12(5-6-14(13)20(26)29)17-18(22)25(4)11-24-17/h5-6,9,11,15H,7-8,10H2,1-4H3,(H2,23,28)
InChIKeyYVCXGXIWCKAIOB-UHFFFAOYSA-N
XLogP2.78
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 171075070) is tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is Cn1cnc(-c2ccc3c(c2)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C3=O)c1Br.
What is the InChIKey of tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is YVCXGXIWCKAIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O4/c1-21(2,3)30-16(27)8-7-15(19(23)28)26-10-13-9-12(5-6-14(13)20(26)29)17-18(22)25(4)11-24-17/h5-6,9,11,15H,7-8,10H2,1-4H3,(H2,23,28).
What are the key properties of tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 477.36 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 171075070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).