methyl 4-[2-[ethyl-[(E)-3-phenylprop-2-enoyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

C23H28N2O4 — CID 46130139

IUPACmethyl 4-[2-[ethyl-[(E)-3-phenylprop-2-enoyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCN(C(=O)/C=C/c1ccccc1)C(C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C
InChIInChI=1S/C23H28N2O4/c1-7-25(19(26)14-13-18-11-9-8-10-12-18)17(4)22(27)20-15(2)21(23(28)29-6)24(5)16(20)3/h8-14,17H,7H2,1-6H3/b14-13+
InChIKeyNDVZWIDZADQWSF-BUHFOSPRSA-N
MW396.49 g/mol
LogP3.56
Rot. Bonds7

About methyl 4-[2-[ethyl-[(E)-3-phenylprop-2-enoyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

methyl 4-[2-[ethyl-[(E)-3-phenylprop-2-enoyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 46130139) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 4-[2-[ethyl-[(E)-3-phenylprop-2-enoyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[ethyl-[(E)-3-phenylprop-2-enoyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID46130139
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namemethyl 4-[2-[ethyl-[(E)-3-phenylprop-2-enoyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCN(C(=O)/C=C/c1ccccc1)C(C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C
InChIInChI=1S/C23H28N2O4/c1-7-25(19(26)14-13-18-11-9-8-10-12-18)17(4)22(27)20-15(2)21(23(28)29-6)24(5)16(20)3/h8-14,17H,7H2,1-6H3/b14-13+
InChIKeyNDVZWIDZADQWSF-BUHFOSPRSA-N
XLogP3.56
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[ethyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677454
methyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144441
methyl 4-[(2S)-2-[cyclopentanecarbonyl(ethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144382
methyl 4-[(2R)-2-[benzoyl(propan-2-yl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144355
methyl 4-[(2R)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144607
methyl 1,3,5-trimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42677395
methyl 1,3,5-trimethyl-4-[(2R)-2-[3-methylbutyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate
CID 93144557
methyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130184
methyl 4-[2-[ethylcarbamoyl(methyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42823544
methyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679333
methyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144576
methyl 4-[(2S)-2-[(2-chlorobenzoyl)-(cyclohexylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144590

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[ethyl-[(E)-3-phenylprop-2-enoyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[ethyl-[(E)-3-phenylprop-2-enoyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 46130139) is methyl 4-[2-[ethyl-[(E)-3-phenylprop-2-enoyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[ethyl-[(E)-3-phenylprop-2-enoyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[ethyl-[(E)-3-phenylprop-2-enoyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCN(C(=O)/C=C/c1ccccc1)C(C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C.
What is the InChIKey of methyl 4-[2-[ethyl-[(E)-3-phenylprop-2-enoyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is NDVZWIDZADQWSF-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-7-25(19(26)14-13-18-11-9-8-10-12-18)17(4)22(27)20-15(2)21(23(28)29-6)24(5)16(20)3/h8-14,17H,7H2,1-6H3/b14-13+.
What are the key properties of methyl 4-[2-[ethyl-[(E)-3-phenylprop-2-enoyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[2-[ethyl-[(E)-3-phenylprop-2-enoyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[ethyl-[(E)-3-phenylprop-2-enoyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 46130139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).