[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

C21H28N4O4 — CID 7961470

IUPAC[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCCNC(=O)NC(=O)COC(=O)/C(C#N)=C/c1cc(C)n(C2CCCCC2)c1C
InChIInChI=1S/C21H28N4O4/c1-4-23-21(28)24-19(26)13-29-20(27)17(12-22)11-16-10-14(2)25(15(16)3)18-8-6-5-7-9-18/h10-11,18H,4-9,13H2,1-3H3,(H2,23,24,26,28)/b17-11+
InChIKeyCQFDEMBLPOMIFA-GZTJUZNOSA-N
MW400.48 g/mol
LogP2.91
Rot. Bonds6

About [2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (PubChem CID 7961470) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
PubChem CID7961470
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCCNC(=O)NC(=O)COC(=O)/C(C#N)=C/c1cc(C)n(C2CCCCC2)c1C
InChIInChI=1S/C21H28N4O4/c1-4-23-21(28)24-19(26)13-29-20(27)17(12-22)11-16-10-14(2)25(15(16)3)18-8-6-5-7-9-18/h10-11,18H,4-9,13H2,1-3H3,(H2,23,24,26,28)/b17-11+
InChIKeyCQFDEMBLPOMIFA-GZTJUZNOSA-N
XLogP2.91
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712794
phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7961499
(2-anilino-2-oxoethyl) (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712795
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7961455
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712678
[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712766
[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 55309917
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2-methylsulfanylethyl)prop-2-enamide
CID 86975352
[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2650878
[2-(ethylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 2486949
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712722
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 7961340

Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (CID 7961470) is [2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is CCNC(=O)NC(=O)COC(=O)/C(C#N)=C/c1cc(C)n(C2CCCCC2)c1C.
What is the InChIKey of [2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The InChIKey is CQFDEMBLPOMIFA-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-4-23-21(28)24-19(26)13-29-20(27)17(12-22)11-16-10-14(2)25(15(16)3)18-8-6-5-7-9-18/h10-11,18H,4-9,13H2,1-3H3,(H2,23,24,26,28)/b17-11+.
What are the key properties of [2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate has a molecular weight of 400.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 7961470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).