2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanal;1-methyl-N-[(E)-2-prop-1-en-2-ylbut-2-enyl]pyrrolidine-2-carboxamide

C27H41N3O3 — CID 171566887

IUPAC2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanal;1-methyl-N-[(E)-2-prop-1-en-2-ylbut-2-enyl]pyrrolidine-2-carboxamide
SMILESC=C(C)/C(=C\C)CNC(=O)C1CCCN1C.C=CC1=C(/C=C\C)CN(C(C=O)C(C)C)C1=O
InChIInChI=1S/C14H19NO2.C13H22N2O/c1-5-7-11-8-15(13(9-16)10(3)4)14(17)12(11)6-2;1-5-11(10(2)3)9-14-13(16)12-7-6-8-15(12)4/h5-7,9-10,13H,2,8H2,1,3-4H3;5,12H,2,6-9H2,1,3-4H3,(H,14,16)/b7-5-;11-5-
InChIKeyDOHRUXYJTLYXNX-UMZUSSNBSA-N
MW455.64 g/mol
LogP3.83
Rot. Bonds9

About 2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanal;1-methyl-N-[(E)-2-prop-1-en-2-ylbut-2-enyl]pyrrolidine-2-carboxamide

2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanal;1-methyl-N-[(E)-2-prop-1-en-2-ylbut-2-enyl]pyrrolidine-2-carboxamide (PubChem CID 171566887) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is 2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanal;1-methyl-N-[(E)-2-prop-1-en-2-ylbut-2-enyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanal;1-methyl-N-[(E)-2-prop-1-en-2-ylbut-2-enyl]pyrrolidine-2-carboxamide
PubChem CID171566887
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC Name2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanal;1-methyl-N-[(E)-2-prop-1-en-2-ylbut-2-enyl]pyrrolidine-2-carboxamide
SMILESC=C(C)/C(=C\C)CNC(=O)C1CCCN1C.C=CC1=C(/C=C\C)CN(C(C=O)C(C)C)C1=O
InChIInChI=1S/C14H19NO2.C13H22N2O/c1-5-7-11-8-15(13(9-16)10(3)4)14(17)12(11)6-2;1-5-11(10(2)3)9-14-13(16)12-7-6-8-15(12)4/h5-7,9-10,13H,2,8H2,1,3-4H3;5,12H,2,6-9H2,1,3-4H3,(H,14,16)/b7-5-;11-5-
InChIKeyDOHRUXYJTLYXNX-UMZUSSNBSA-N
XLogP3.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanal;1-methyl-N-[(E)-2-prop-1-en-2-ylbut-2-enyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sclerotiotide F
CID 46850006
4-amino-2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 88274952
(Z,4E)-4-(2-fluoroethylidene)-3,3-dimethyl-2-(methylamino)-N-[1-[methyl-[(E)-3-methyl-4-oxobut-2-enyl]amino]-1-oxopropan-2-yl]hept-5-enamide
CID 154932378
2-[5-(aminomethyl)-4-fluoro-5-methyl-3-oxo-1,6-dihydroisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 176717949
2-[4-[(1E)-1-fluorobuta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide
CID 176718028
1-[2-[4-(1-fluoroethenyl)-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
CID 153398592
1-[2-[4-ethenyl-3-[(E)-1-fluoroprop-1-enyl]-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
CID 168901431
4-formyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]cyclopenta-1,3-diene-1-carboxamide
CID 59029560
1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]-N-pentylpyrrolidine-2-carboxamide
CID 70297729
N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methyl-1,2-dihydropyridine-3-carboxamide
CID 88275190
(Z,2Z)-2-(1-chloroethylidene)-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-methylhex-3-enamide
CID 88275195
4-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 88275200

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanal;1-methyl-N-[(E)-2-prop-1-en-2-ylbut-2-enyl]pyrrolidine-2-carboxamide?
The IUPAC name of 2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanal;1-methyl-N-[(E)-2-prop-1-en-2-ylbut-2-enyl]pyrrolidine-2-carboxamide (CID 171566887) is 2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanal;1-methyl-N-[(E)-2-prop-1-en-2-ylbut-2-enyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanal;1-methyl-N-[(E)-2-prop-1-en-2-ylbut-2-enyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanal;1-methyl-N-[(E)-2-prop-1-en-2-ylbut-2-enyl]pyrrolidine-2-carboxamide is C=C(C)/C(=C\C)CNC(=O)C1CCCN1C.C=CC1=C(/C=C\C)CN(C(C=O)C(C)C)C1=O.
What is the InChIKey of 2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanal;1-methyl-N-[(E)-2-prop-1-en-2-ylbut-2-enyl]pyrrolidine-2-carboxamide?
The InChIKey is DOHRUXYJTLYXNX-UMZUSSNBSA-N. The full InChI is InChI=1S/C14H19NO2.C13H22N2O/c1-5-7-11-8-15(13(9-16)10(3)4)14(17)12(11)6-2;1-5-11(10(2)3)9-14-13(16)12-7-6-8-15(12)4/h5-7,9-10,13H,2,8H2,1,3-4H3;5,12H,2,6-9H2,1,3-4H3,(H,14,16)/b7-5-;11-5-.
What are the key properties of 2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanal;1-methyl-N-[(E)-2-prop-1-en-2-ylbut-2-enyl]pyrrolidine-2-carboxamide?
2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanal;1-methyl-N-[(E)-2-prop-1-en-2-ylbut-2-enyl]pyrrolidine-2-carboxamide has a molecular weight of 455.64 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanal;1-methyl-N-[(E)-2-prop-1-en-2-ylbut-2-enyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171566887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).