[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C26H31N3O5 — CID 6218399

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)c1C
InChIInChI=1S/C26H31N3O5/c1-17(2)12-25(31)28-23-8-6-20(7-9-23)24(30)16-34-26(32)22(15-27)14-21-13-18(3)29(19(21)4)10-11-33-5/h6-9,13-14,17H,10-12,16H2,1-5H3,(H,28,31)/b22-14+
InChIKeyJWLGYXXCVYJLBQ-HYARGMPZSA-N
MW465.55 g/mol
LogP4.07
Rot. Bonds11

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 6218399) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID6218399
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)c1C
InChIInChI=1S/C26H31N3O5/c1-17(2)12-25(31)28-23-8-6-20(7-9-23)24(30)16-34-26(32)22(15-27)14-21-13-18(3)29(19(21)4)10-11-33-5/h6-9,13-14,17H,10-12,16H2,1-5H3,(H,28,31)/b22-14+
InChIKeyJWLGYXXCVYJLBQ-HYARGMPZSA-N
XLogP4.07
TPSA110.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-carbamoylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915396
[2-(3-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7769578
[2-(3-methoxyanilino)-2-oxoethyl] (Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 2571046
[2-(4-fluoroanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898258
[2-(4-ethylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898261
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7769423
phenacyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7543171
[2-(4-acetamidoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 4033084
[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 4828987
[2-oxo-2-(propylamino)ethyl] 2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 71954387
[2-(4-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 42004496
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 42978827

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 6218399) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is COCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)c1C.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is JWLGYXXCVYJLBQ-HYARGMPZSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-17(2)12-25(31)28-23-8-6-20(7-9-23)24(30)16-34-26(32)22(15-27)14-21-13-18(3)29(19(21)4)10-11-33-5/h6-9,13-14,17H,10-12,16H2,1-5H3,(H,28,31)/b22-14+.
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 465.55 g/mol, XLogP of 4.07, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 6218399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).