bis[2-(3-methylbutan-2-ylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate

C21H31N3O6 — CID 3887546

IUPACbis[2-(3-methylbutan-2-ylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate
SMILESCC(C)C(C)NC(=O)COC(=O)c1cccc(C(=O)OCC(=O)NC(C)C(C)C)n1
InChIInChI=1S/C21H31N3O6/c1-12(2)14(5)22-18(25)10-29-20(27)16-8-7-9-17(24-16)21(28)30-11-19(26)23-15(6)13(3)4/h7-9,12-15H,10-11H2,1-6H3,(H,22,25)(H,23,26)
InChIKeyHIVPXFFEHOOKAE-UHFFFAOYSA-N
MW421.49 g/mol
LogP1.72
Rot. Bonds10

About bis[2-(3-methylbutan-2-ylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate

bis[2-(3-methylbutan-2-ylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate (PubChem CID 3887546) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is bis[2-(3-methylbutan-2-ylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namebis[2-(3-methylbutan-2-ylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate
PubChem CID3887546
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Namebis[2-(3-methylbutan-2-ylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate
SMILESCC(C)C(C)NC(=O)COC(=O)c1cccc(C(=O)OCC(=O)NC(C)C(C)C)n1
InChIInChI=1S/C21H31N3O6/c1-12(2)14(5)22-18(25)10-29-20(27)16-8-7-9-17(24-16)21(28)30-11-19(26)23-15(6)13(3)4/h7-9,12-15H,10-11H2,1-6H3,(H,22,25)(H,23,26)
InChIKeyHIVPXFFEHOOKAE-UHFFFAOYSA-N
XLogP1.72
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[2-(3-methylbutan-2-ylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate?
The IUPAC name of bis[2-(3-methylbutan-2-ylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate (CID 3887546) is bis[2-(3-methylbutan-2-ylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate.
What is the SMILES notation for bis[2-(3-methylbutan-2-ylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate?
The canonical SMILES for bis[2-(3-methylbutan-2-ylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate is CC(C)C(C)NC(=O)COC(=O)c1cccc(C(=O)OCC(=O)NC(C)C(C)C)n1.
What is the InChIKey of bis[2-(3-methylbutan-2-ylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate?
The InChIKey is HIVPXFFEHOOKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-12(2)14(5)22-18(25)10-29-20(27)16-8-7-9-17(24-16)21(28)30-11-19(26)23-15(6)13(3)4/h7-9,12-15H,10-11H2,1-6H3,(H,22,25)(H,23,26).
What are the key properties of bis[2-(3-methylbutan-2-ylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate?
bis[2-(3-methylbutan-2-ylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate has a molecular weight of 421.49 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(3-methylbutan-2-ylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate is sourced from PubChem (CID 3887546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).