tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]butanoyl]amino]pentanoate

C23H26F4N2O5 — CID 10435501

IUPACtert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]butanoyl]amino]pentanoate
SMILESCCC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)n1ccc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C23H26F4N2O5/c1-5-17(20(32)28-16(18(30)12-24)11-19(31)34-22(2,3)4)29-9-8-13-6-7-14(23(25,26)27)10-15(13)21(29)33/h6-10,16-17H,5,11-12H2,1-4H3,(H,28,32)
InChIKeySAVPRQRTUOBPEM-UHFFFAOYSA-N
MW486.46 g/mol
LogP3.73
Rot. Bonds8

About tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]butanoyl]amino]pentanoate

tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]butanoyl]amino]pentanoate (PubChem CID 10435501) has the molecular formula C23H26F4N2O5 and a molecular weight of 486.46 g/mol. Its IUPAC name is tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]butanoyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]butanoyl]amino]pentanoate
PubChem CID10435501
Molecular FormulaC23H26F4N2O5
Molecular Weight486.46 g/mol
Exact Mass486.18
IUPAC Nametert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]butanoyl]amino]pentanoate
SMILESCCC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)n1ccc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C23H26F4N2O5/c1-5-17(20(32)28-16(18(30)12-24)11-19(31)34-22(2,3)4)29-9-8-13-6-7-14(23(25,26)27)10-15(13)21(29)33/h6-10,16-17H,5,11-12H2,1-4H3,(H,28,32)
InChIKeySAVPRQRTUOBPEM-UHFFFAOYSA-N
XLogP3.73
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]butanoyl]amino]pentanoate?
The IUPAC name of tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]butanoyl]amino]pentanoate (CID 10435501) is tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]butanoyl]amino]pentanoate.
What is the SMILES notation for tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]butanoyl]amino]pentanoate?
The canonical SMILES for tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]butanoyl]amino]pentanoate is CCC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)n1ccc2ccc(C(F)(F)F)cc2c1=O.
What is the InChIKey of tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]butanoyl]amino]pentanoate?
The InChIKey is SAVPRQRTUOBPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N2O5/c1-5-17(20(32)28-16(18(30)12-24)11-19(31)34-22(2,3)4)29-9-8-13-6-7-14(23(25,26)27)10-15(13)21(29)33/h6-10,16-17H,5,11-12H2,1-4H3,(H,28,32).
What are the key properties of tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]butanoyl]amino]pentanoate?
tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]butanoyl]amino]pentanoate has a molecular weight of 486.46 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]butanoyl]amino]pentanoate is sourced from PubChem (CID 10435501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).