ethyl 1,3,5-trimethyl-4-[2-[3-methylbutanoyl(2-pyridin-2-ylethyl)amino]acetyl]pyrrole-2-carboxylate

C24H33N3O4 — CID 42672574

IUPACethyl 1,3,5-trimethyl-4-[2-[3-methylbutanoyl(2-pyridin-2-ylethyl)amino]acetyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CN(CCc2ccccn2)C(=O)CC(C)C)c(C)n1C
InChIInChI=1S/C24H33N3O4/c1-7-31-24(30)23-17(4)22(18(5)26(23)6)20(28)15-27(21(29)14-16(2)3)13-11-19-10-8-9-12-25-19/h8-10,12,16H,7,11,13-15H2,1-6H3
InChIKeyJGKGGDBIJZRGMD-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.51
Rot. Bonds10

About ethyl 1,3,5-trimethyl-4-[2-[3-methylbutanoyl(2-pyridin-2-ylethyl)amino]acetyl]pyrrole-2-carboxylate

ethyl 1,3,5-trimethyl-4-[2-[3-methylbutanoyl(2-pyridin-2-ylethyl)amino]acetyl]pyrrole-2-carboxylate (PubChem CID 42672574) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is ethyl 1,3,5-trimethyl-4-[2-[3-methylbutanoyl(2-pyridin-2-ylethyl)amino]acetyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,5-trimethyl-4-[2-[3-methylbutanoyl(2-pyridin-2-ylethyl)amino]acetyl]pyrrole-2-carboxylate
PubChem CID42672574
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Nameethyl 1,3,5-trimethyl-4-[2-[3-methylbutanoyl(2-pyridin-2-ylethyl)amino]acetyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CN(CCc2ccccn2)C(=O)CC(C)C)c(C)n1C
InChIInChI=1S/C24H33N3O4/c1-7-31-24(30)23-17(4)22(18(5)26(23)6)20(28)15-27(21(29)14-16(2)3)13-11-19-10-8-9-12-25-19/h8-10,12,16H,7,11,13-15H2,1-6H3
InChIKeyJGKGGDBIJZRGMD-UHFFFAOYSA-N
XLogP3.51
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3,5-trimethyl-4-[2-[3-methylbutanoyl(2-pyridin-2-ylethyl)amino]acetyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1,3,5-trimethyl-4-[2-[3-methylbutanoyl(2-pyridin-2-ylethyl)amino]acetyl]pyrrole-2-carboxylate (CID 42672574) is ethyl 1,3,5-trimethyl-4-[2-[3-methylbutanoyl(2-pyridin-2-ylethyl)amino]acetyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1,3,5-trimethyl-4-[2-[3-methylbutanoyl(2-pyridin-2-ylethyl)amino]acetyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1,3,5-trimethyl-4-[2-[3-methylbutanoyl(2-pyridin-2-ylethyl)amino]acetyl]pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)CN(CCc2ccccn2)C(=O)CC(C)C)c(C)n1C.
What is the InChIKey of ethyl 1,3,5-trimethyl-4-[2-[3-methylbutanoyl(2-pyridin-2-ylethyl)amino]acetyl]pyrrole-2-carboxylate?
The InChIKey is JGKGGDBIJZRGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-7-31-24(30)23-17(4)22(18(5)26(23)6)20(28)15-27(21(29)14-16(2)3)13-11-19-10-8-9-12-25-19/h8-10,12,16H,7,11,13-15H2,1-6H3.
What are the key properties of ethyl 1,3,5-trimethyl-4-[2-[3-methylbutanoyl(2-pyridin-2-ylethyl)amino]acetyl]pyrrole-2-carboxylate?
ethyl 1,3,5-trimethyl-4-[2-[3-methylbutanoyl(2-pyridin-2-ylethyl)amino]acetyl]pyrrole-2-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 3.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,5-trimethyl-4-[2-[3-methylbutanoyl(2-pyridin-2-ylethyl)amino]acetyl]pyrrole-2-carboxylate is sourced from PubChem (CID 42672574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).