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

C23H29FN2O5 — CID 10410555

IUPACtert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoate
SMILESCCC[C@@H](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)/t17?,18-/m0/s1
InChIKeyISYPORSIMNTVEK-ZVAWYAOSSA-N
MW432.49 g/mol
LogP3.10
Rot. Bonds9

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

tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoate (PubChem CID 10410555) 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-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoate
PubChem CID10410555
Molecular FormulaC23H29FN2O5
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC Nametert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoate
SMILESCCC[C@@H](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)/t17?,18-/m0/s1
InChIKeyISYPORSIMNTVEK-ZVAWYAOSSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoate?
The IUPAC name of tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoate (CID 10410555) is tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoate.
What is the SMILES notation for tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoate?
The canonical SMILES for tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoate is CCC[C@@H](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-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoate?
The InChIKey is ISYPORSIMNTVEK-ZVAWYAOSSA-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)/t17?,18-/m0/s1.
What are the key properties of tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoate?
tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]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-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoate is sourced from PubChem (CID 10410555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).