ethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

C23H34N2O4 — CID 42672737

IUPACethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CN(C(=O)C2CCC2)C2CCCCC2)c(C)n1C
InChIInChI=1S/C23H34N2O4/c1-5-29-23(28)21-15(2)20(16(3)24(21)4)19(26)14-25(18-12-7-6-8-13-18)22(27)17-10-9-11-17/h17-18H,5-14H2,1-4H3
InChIKeyLUPUULWTLISDOU-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.96
Rot. Bonds7

About ethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42672737) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is ethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42672737
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Nameethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CN(C(=O)C2CCC2)C2CCCCC2)c(C)n1C
InChIInChI=1S/C23H34N2O4/c1-5-29-23(28)21-15(2)20(16(3)24(21)4)19(26)14-25(18-12-7-6-8-13-18)22(27)17-10-9-11-17/h17-18H,5-14H2,1-4H3
InChIKeyLUPUULWTLISDOU-UHFFFAOYSA-N
XLogP3.96
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42672737) is ethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)CN(C(=O)C2CCC2)C2CCCCC2)c(C)n1C.
What is the InChIKey of ethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is LUPUULWTLISDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-5-29-23(28)21-15(2)20(16(3)24(21)4)19(26)14-25(18-12-7-6-8-13-18)22(27)17-10-9-11-17/h17-18H,5-14H2,1-4H3.
What are the key properties of ethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42672737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).