tert-butyl 4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

C28H28F4N2O6 — CID 85090607

IUPACtert-butyl 4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCCC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccccc2c1=O
InChIInChI=1S/C28H28F4N2O6/c1-5-20(34-11-10-15-8-6-7-9-16(15)27(34)38)26(37)33-19(13-22(36)40-28(2,3)4)21(35)14-39-25-23(31)17(29)12-18(30)24(25)32/h6-12,19-20H,5,13-14H2,1-4H3,(H,33,37)
InChIKeyAKUFTKQBKGAXBM-UHFFFAOYSA-N
MW564.53 g/mol
LogP4.37
Rot. Bonds10

About tert-butyl 4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

tert-butyl 4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 85090607) has the molecular formula C28H28F4N2O6 and a molecular weight of 564.53 g/mol. Its IUPAC name is tert-butyl 4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

Compound Nametert-butyl 4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
PubChem CID85090607
Molecular FormulaC28H28F4N2O6
Molecular Weight564.53 g/mol
Exact Mass564.19
IUPAC Nametert-butyl 4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCCC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccccc2c1=O
InChIInChI=1S/C28H28F4N2O6/c1-5-20(34-11-10-15-8-6-7-9-16(15)27(34)38)26(37)33-19(13-22(36)40-28(2,3)4)21(35)14-39-25-23(31)17(29)12-18(30)24(25)32/h6-12,19-20H,5,13-14H2,1-4H3,(H,33,37)
InChIKeyAKUFTKQBKGAXBM-UHFFFAOYSA-N
XLogP4.37
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The IUPAC name of tert-butyl 4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 85090607) is tert-butyl 4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.
What is the SMILES notation for tert-butyl 4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The canonical SMILES for tert-butyl 4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CCC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccccc2c1=O.
What is the InChIKey of tert-butyl 4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The InChIKey is AKUFTKQBKGAXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N2O6/c1-5-20(34-11-10-15-8-6-7-9-16(15)27(34)38)26(37)33-19(13-22(36)40-28(2,3)4)21(35)14-39-25-23(31)17(29)12-18(30)24(25)32/h6-12,19-20H,5,13-14H2,1-4H3,(H,33,37).
What are the key properties of tert-butyl 4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
tert-butyl 4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 564.53 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 85090607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).