[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate

C28H33N3O5 — CID 55308516

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
SMILESCCCCn1c(=O)c(CCC(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)nc2ccccc21
InChIInChI=1S/C28H33N3O5/c1-4-5-16-31-24-9-7-6-8-22(24)30-23(28(31)35)14-15-27(34)36-18-25(32)20-10-12-21(13-11-20)29-26(33)17-19(2)3/h6-13,19H,4-5,14-18H2,1-3H3,(H,29,33)
InChIKeyZTJYEEFBAFCXMG-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.54
Rot. Bonds12

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate (PubChem CID 55308516) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
PubChem CID55308516
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
SMILESCCCCn1c(=O)c(CCC(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)nc2ccccc21
InChIInChI=1S/C28H33N3O5/c1-4-5-16-31-24-9-7-6-8-22(24)30-23(28(31)35)14-15-27(34)36-18-25(32)20-10-12-21(13-11-20)29-26(33)17-19(2)3/h6-13,19H,4-5,14-18H2,1-3H3,(H,29,33)
InChIKeyZTJYEEFBAFCXMG-UHFFFAOYSA-N
XLogP4.54
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 7637882
[2-(4-ethylphenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 55308579
ethyl 4-[[2-[3-(4-butyl-3-oxoquinoxalin-2-yl)propanoyloxy]acetyl]amino]butanoate
CID 55308605
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 2414714
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 7637785
3-(4-butyl-3-oxoquinoxalin-2-yl)propanoic acid
CID 2432558
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 7637836
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 46606953
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 55308567
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 2557186
[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 55420742
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 16610750

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate (CID 55308516) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate is CCCCn1c(=O)c(CCC(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)nc2ccccc21.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate?
The InChIKey is ZTJYEEFBAFCXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-4-5-16-31-24-9-7-6-8-22(24)30-23(28(31)35)14-15-27(34)36-18-25(32)20-10-12-21(13-11-20)29-26(33)17-19(2)3/h6-13,19H,4-5,14-18H2,1-3H3,(H,29,33).
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate has a molecular weight of 491.59 g/mol, XLogP of 4.54, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate is sourced from PubChem (CID 55308516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).