[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate

C24H26N4O5S — CID 46621528

IUPAC[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCC(OC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C24H26N4O5S/c1-15(21(30)27-23(32)28-24(2,3)4)33-22(31)18-10-5-6-11-19(18)34-14-20(29)26-17-9-7-8-16(12-17)13-25/h5-12,15H,14H2,1-4H3,(H,26,29)(H2,27,28,30,32)
InChIKeyNWFARWSZLFFYOV-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.46
Rot. Bonds7

About [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 46621528) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID46621528
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCC(OC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C24H26N4O5S/c1-15(21(30)27-23(32)28-24(2,3)4)33-22(31)18-10-5-6-11-19(18)34-14-20(29)26-17-9-7-8-16(12-17)13-25/h5-12,15H,14H2,1-4H3,(H,26,29)(H2,27,28,30,32)
InChIKeyNWFARWSZLFFYOV-UHFFFAOYSA-N
XLogP3.46
TPSA137.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106587
[2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106602
N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 78773836
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide
CID 112760767
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 9224561
N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 9336970
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41197894
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42977856
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42973205
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42970808
N-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695469
(1-amino-1-oxopropan-2-yl) 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42898886

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate (CID 46621528) is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate is CC(OC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is NWFARWSZLFFYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-15(21(30)27-23(32)28-24(2,3)4)33-22(31)18-10-5-6-11-19(18)34-14-20(29)26-17-9-7-8-16(12-17)13-25/h5-12,15H,14H2,1-4H3,(H,26,29)(H2,27,28,30,32).
What are the key properties of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 482.56 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 46621528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).