[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate

C28H40N4O6 — CID 24978806

IUPAC[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OCC(=O)c1c(C)cc(C)cc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C28H40N4O6/c1-6-8-10-14-31(25-26(29)32(13-9-7-2)28(37)30-27(25)36)22(34)11-12-23(35)38-17-21(33)24-19(4)15-18(3)16-20(24)5/h15-16H,6-14,17,29H2,1-5H3,(H,30,36,37)
InChIKeyCYPIOZIHFIWXMN-UHFFFAOYSA-N
MW528.65 g/mol
LogP3.57
Rot. Bonds14

About [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (PubChem CID 24978806) has the molecular formula C28H40N4O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
PubChem CID24978806
Molecular FormulaC28H40N4O6
Molecular Weight528.65 g/mol
Exact Mass528.29
IUPAC Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OCC(=O)c1c(C)cc(C)cc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C28H40N4O6/c1-6-8-10-14-31(25-26(29)32(13-9-7-2)28(37)30-27(25)36)22(34)11-12-23(35)38-17-21(33)24-19(4)15-18(3)16-20(24)5/h15-16H,6-14,17,29H2,1-5H3,(H,30,36,37)
InChIKeyCYPIOZIHFIWXMN-UHFFFAOYSA-N
XLogP3.57
TPSA144.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (CID 24978806) is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is CCCCCN(C(=O)CCC(=O)OCC(=O)c1c(C)cc(C)cc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The InChIKey is CYPIOZIHFIWXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O6/c1-6-8-10-14-31(25-26(29)32(13-9-7-2)28(37)30-27(25)36)22(34)11-12-23(35)38-17-21(33)24-19(4)15-18(3)16-20(24)5/h15-16H,6-14,17,29H2,1-5H3,(H,30,36,37).
What are the key properties of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate has a molecular weight of 528.65 g/mol, XLogP of 3.57, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is sourced from PubChem (CID 24978806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).