[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C20H26N4O4 — CID 7735064

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)NC2(C#N)CCCC2)cc1
InChIInChI=1S/C20H26N4O4/c1-14(2)23-19(27)22-11-15-5-7-16(8-6-15)18(26)28-12-17(25)24-20(13-21)9-3-4-10-20/h5-8,14H,3-4,9-12H2,1-2H3,(H,24,25)(H2,22,23,27)
InChIKeyGQDHSTRMKSLXPC-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.00
Rot. Bonds7

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 7735064) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID7735064
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)NC2(C#N)CCCC2)cc1
InChIInChI=1S/C20H26N4O4/c1-14(2)23-19(27)22-11-15-5-7-16(8-6-15)18(26)28-12-17(25)24-20(13-21)9-3-4-10-20/h5-8,14H,3-4,9-12H2,1-2H3,(H,24,25)(H2,22,23,27)
InChIKeyGQDHSTRMKSLXPC-UHFFFAOYSA-N
XLogP2.00
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate with MolForge

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Related Compounds

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915322
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734994
[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915387
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194275
[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915474
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914849
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734953
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783889
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7291016
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734846
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 7844423
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834014

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 7735064) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)NC2(C#N)CCCC2)cc1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is GQDHSTRMKSLXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-14(2)23-19(27)22-11-15-5-7-16(8-6-15)18(26)28-12-17(25)24-20(13-21)9-3-4-10-20/h5-8,14H,3-4,9-12H2,1-2H3,(H,24,25)(H2,22,23,27).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 386.45 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 7735064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).