methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

C25H34N2O5 — CID 42677596

IUPACmethyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)C(C)N(CCC(C)C)C(=O)c2ccc(OC)cc2)c(C)n1C
InChIInChI=1S/C25H34N2O5/c1-15(2)13-14-27(24(29)19-9-11-20(31-7)12-10-19)18(5)23(28)21-16(3)22(25(30)32-8)26(6)17(21)4/h9-12,15,18H,13-14H2,1-8H3
InChIKeyCFJDIJJUNIGBDM-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.20
Rot. Bonds9

About methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42677596) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42677596
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Namemethyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)C(C)N(CCC(C)C)C(=O)c2ccc(OC)cc2)c(C)n1C
InChIInChI=1S/C25H34N2O5/c1-15(2)13-14-27(24(29)19-9-11-20(31-7)12-10-19)18(5)23(28)21-16(3)22(25(30)32-8)26(6)17(21)4/h9-12,15,18H,13-14H2,1-8H3
InChIKeyCFJDIJJUNIGBDM-UHFFFAOYSA-N
XLogP4.20
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677604
methyl 4-[2-[(4-methoxybenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42666667
methyl 1,3,5-trimethyl-4-[(2R)-2-[3-methylbutyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate
CID 93144557
methyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42679488
methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822625
methyl 4-[2-[(3-methoxybenzoyl)-(3-methoxypropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677500
methyl 1,3,5-trimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42677395
methyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144441
methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677021
ethyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679958
methyl 4-[(2R)-2-[benzoyl(propan-2-yl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144355
methyl 4-[2-[(4-fluorophenyl)methyl-(4-pentylbenzoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130179

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42677596) is methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is COC(=O)c1c(C)c(C(=O)C(C)N(CCC(C)C)C(=O)c2ccc(OC)cc2)c(C)n1C.
What is the InChIKey of methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is CFJDIJJUNIGBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-15(2)13-14-27(24(29)19-9-11-20(31-7)12-10-19)18(5)23(28)21-16(3)22(25(30)32-8)26(6)17(21)4/h9-12,15,18H,13-14H2,1-8H3.
What are the key properties of methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42677596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).