[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

C20H26FN3O5S — CID 16518940

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C20H26FN3O5S/c1-13(30-12-18(26)22-16-9-7-14(21)8-10-16)19(27)29-11-17(25)24-20(28)23-15-5-3-2-4-6-15/h7-10,13,15H,2-6,11-12H2,1H3,(H,22,26)(H2,23,24,25,28)
InChIKeyJAIKJUHECPMQJQ-UHFFFAOYSA-N
MW439.51 g/mol
LogP2.59
Rot. Bonds8

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 16518940) has the molecular formula C20H26FN3O5S and a molecular weight of 439.51 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID16518940
Molecular FormulaC20H26FN3O5S
Molecular Weight439.51 g/mol
Exact Mass439.16
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C20H26FN3O5S/c1-13(30-12-18(26)22-16-9-7-14(21)8-10-16)19(27)29-11-17(25)24-20(28)23-15-5-3-2-4-6-15/h7-10,13,15H,2-6,11-12H2,1H3,(H,22,26)(H2,23,24,25,28)
InChIKeyJAIKJUHECPMQJQ-UHFFFAOYSA-N
XLogP2.59
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.59
H-Bond Donors ≤ 53
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-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2634322
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 16518934
N-(4-aminocyclohexyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride
CID 119478124
N-(cyclohexylcarbamoyl)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]propanamide
CID 17427442
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892732
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-piperidin-3-ylpropanamide;hydrochloride
CID 119428204
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9252868
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpiperidin-4-yl)propanamide
CID 51219865
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 16518932
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892863
(4-cyanophenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 18207158

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (CID 16518940) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is CC(SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is JAIKJUHECPMQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O5S/c1-13(30-12-18(26)22-16-9-7-14(21)8-10-16)19(27)29-11-17(25)24-20(28)23-15-5-3-2-4-6-15/h7-10,13,15H,2-6,11-12H2,1H3,(H,22,26)(H2,23,24,25,28).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 439.51 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 16518940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).