methyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

C25H31FN2O6 — CID 46130184

IUPACmethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)CCC(=O)N(Cc1ccc(F)cc1)C(C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C
InChIInChI=1S/C25H31FN2O6/c1-7-34-21(30)13-12-20(29)28(14-18-8-10-19(26)11-9-18)17(4)24(31)22-15(2)23(25(32)33-6)27(5)16(22)3/h8-11,17H,7,12-14H2,1-6H3
InChIKeyPQXSVJLQYMFQQN-UHFFFAOYSA-N
MW474.53 g/mol
LogP3.51
Rot. Bonds10

About methyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

methyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 46130184) has the molecular formula C25H31FN2O6 and a molecular weight of 474.53 g/mol. Its IUPAC name is methyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID46130184
Molecular FormulaC25H31FN2O6
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Namemethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)CCC(=O)N(Cc1ccc(F)cc1)C(C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C
InChIInChI=1S/C25H31FN2O6/c1-7-34-21(30)13-12-20(29)28(14-18-8-10-19(26)11-9-18)17(4)24(31)22-15(2)23(25(32)33-6)27(5)16(22)3/h8-11,17H,7,12-14H2,1-6H3
InChIKeyPQXSVJLQYMFQQN-UHFFFAOYSA-N
XLogP3.51
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-[(4-fluorophenyl)methyl-(4-pentylbenzoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130179
methyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677999
methyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144441
ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679971
methyl 1,3,5-trimethyl-4-[(2R)-2-[3-methylbutyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate
CID 93144557
methyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677425
methyl 4-[2-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677550
methyl 1,3,5-trimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42677395
ethyl 4-[2-[ethylcarbamoyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674521
methyl 4-[2-[ethyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677454
methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(pyridin-4-ylmethyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42823829
methyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144576

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 46130184) is methyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)CCC(=O)N(Cc1ccc(F)cc1)C(C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C.
What is the InChIKey of methyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is PQXSVJLQYMFQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O6/c1-7-34-21(30)13-12-20(29)28(14-18-8-10-19(26)11-9-18)17(4)24(31)22-15(2)23(25(32)33-6)27(5)16(22)3/h8-11,17H,7,12-14H2,1-6H3.
What are the key properties of methyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 474.53 g/mol, XLogP of 3.51, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 46130184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).