[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

C20H23FN2O4S — CID 7892816

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCc1cc(C(=O)COC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)c(C)n1C
InChIInChI=1S/C20H23FN2O4S/c1-12-9-17(13(2)23(12)4)18(24)10-27-20(26)14(3)28-11-19(25)22-16-7-5-15(21)6-8-16/h5-9,14H,10-11H2,1-4H3,(H,22,25)/t14-/m0/s1
InChIKeyVEPOSHCPERTNHY-AWEZNQCLSA-N
MW406.48 g/mol
LogP3.27
Rot. Bonds8

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 7892816) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID7892816
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCc1cc(C(=O)COC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)c(C)n1C
InChIInChI=1S/C20H23FN2O4S/c1-12-9-17(13(2)23(12)4)18(24)10-27-20(26)14(3)28-11-19(25)22-16-7-5-15(21)6-8-16/h5-9,14H,10-11H2,1-4H3,(H,22,25)/t14-/m0/s1
InChIKeyVEPOSHCPERTNHY-AWEZNQCLSA-N
XLogP3.27
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892752
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 16518932
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892732
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 26450592
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 42980426
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 16518934
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 41296976
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892847
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 41170191
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 32751861
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 41051613
(2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 78776955

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (CID 7892816) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is Cc1cc(C(=O)COC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is VEPOSHCPERTNHY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-12-9-17(13(2)23(12)4)18(24)10-27-20(26)14(3)28-11-19(25)22-16-7-5-15(21)6-8-16/h5-9,14H,10-11H2,1-4H3,(H,22,25)/t14-/m0/s1.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 406.48 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 7892816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).