tert-butyl 5-fluoro-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)pentanoylamino]pentanoate

C23H29FN2O5 — CID 59355232

IUPACtert-butyl 5-fluoro-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)pentanoylamino]pentanoate
SMILESCCCC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)n1ccc2ccccc2c1=O
InChIInChI=1S/C23H29FN2O5/c1-5-8-18(26-12-11-15-9-6-7-10-16(15)22(26)30)21(29)25-17(19(27)14-24)13-20(28)31-23(2,3)4/h6-7,9-12,17-18H,5,8,13-14H2,1-4H3,(H,25,29)
InChIKeyISYPORSIMNTVEK-UHFFFAOYSA-N
MW432.49 g/mol
LogP3.10
Rot. Bonds9

About tert-butyl 5-fluoro-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)pentanoylamino]pentanoate

tert-butyl 5-fluoro-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)pentanoylamino]pentanoate (PubChem CID 59355232) has the molecular formula C23H29FN2O5 and a molecular weight of 432.49 g/mol. Its IUPAC name is tert-butyl 5-fluoro-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)pentanoylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)pentanoylamino]pentanoate
PubChem CID59355232
Molecular FormulaC23H29FN2O5
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC Nametert-butyl 5-fluoro-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)pentanoylamino]pentanoate
SMILESCCCC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)n1ccc2ccccc2c1=O
InChIInChI=1S/C23H29FN2O5/c1-5-8-18(26-12-11-15-9-6-7-10-16(15)22(26)30)21(29)25-17(19(27)14-24)13-20(28)31-23(2,3)4/h6-7,9-12,17-18H,5,8,13-14H2,1-4H3,(H,25,29)
InChIKeyISYPORSIMNTVEK-UHFFFAOYSA-N
XLogP3.10
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 85090607
propyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate
CID 85089024
tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxo-4H-isoquinolin-2-ium-2-yl)pentanoyl]amino]pentanoate
CID 90705299
3,3,3-trifluoropropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate
CID 10480836
3,3,3-trifluoropropyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate
CID 85154672
tert-butyl 5-fluoro-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxopentanoate
CID 86584009
(3S)-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 87064395
tert-butyl 5-fluoro-3-[2-[2-(naphthalen-2-ylmethyl)-3-oxopyridazin-4-yl]butanoylamino]-4-oxopentanoate
CID 87641847
tert-butyl 5-fluoro-3-[2-(5-methyl-3-oxo-2-phenylpyridazin-4-yl)butanoylamino]-4-oxopentanoate
CID 86636498
(4,4,4-trifluoro-2-methylbutan-2-yl) 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 10439424
3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid
CID 72958408
5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid
CID 135830884

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)pentanoylamino]pentanoate?
The IUPAC name of tert-butyl 5-fluoro-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)pentanoylamino]pentanoate (CID 59355232) is tert-butyl 5-fluoro-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)pentanoylamino]pentanoate.
What is the SMILES notation for tert-butyl 5-fluoro-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)pentanoylamino]pentanoate?
The canonical SMILES for tert-butyl 5-fluoro-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)pentanoylamino]pentanoate is CCCC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)n1ccc2ccccc2c1=O.
What is the InChIKey of tert-butyl 5-fluoro-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)pentanoylamino]pentanoate?
The InChIKey is ISYPORSIMNTVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5/c1-5-8-18(26-12-11-15-9-6-7-10-16(15)22(26)30)21(29)25-17(19(27)14-24)13-20(28)31-23(2,3)4/h6-7,9-12,17-18H,5,8,13-14H2,1-4H3,(H,25,29).
What are the key properties of tert-butyl 5-fluoro-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)pentanoylamino]pentanoate?
tert-butyl 5-fluoro-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)pentanoylamino]pentanoate has a molecular weight of 432.49 g/mol, XLogP of 3.10, 9 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-[2-(1-oxoisoquinolin-2-yl)pentanoylamino]pentanoate is sourced from PubChem (CID 59355232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).