[2-(N-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate

C27H39N5O6 — CID 24981849

IUPAC[2-(N-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OCC(=O)N(CC)c1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C27H39N5O6/c1-4-7-12-18-31(24-25(28)32(17-8-5-2)27(37)29-26(24)36)21(33)15-16-23(35)38-19-22(34)30(6-3)20-13-10-9-11-14-20/h9-11,13-14H,4-8,12,15-19,28H2,1-3H3,(H,29,36,37)
InChIKeyKXMKYYAUATWCIC-UHFFFAOYSA-N
MW529.64 g/mol
LogP2.82
Rot. Bonds15

About [2-(N-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate

[2-(N-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (PubChem CID 24981849) has the molecular formula C27H39N5O6 and a molecular weight of 529.64 g/mol. Its IUPAC name is [2-(N-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(N-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
PubChem CID24981849
Molecular FormulaC27H39N5O6
Molecular Weight529.64 g/mol
Exact Mass529.29
IUPAC Name[2-(N-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OCC(=O)N(CC)c1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C27H39N5O6/c1-4-7-12-18-31(24-25(28)32(17-8-5-2)27(37)29-26(24)36)21(33)15-16-23(35)38-19-22(34)30(6-3)20-13-10-9-11-14-20/h9-11,13-14H,4-8,12,15-19,28H2,1-3H3,(H,29,36,37)
InChIKeyKXMKYYAUATWCIC-UHFFFAOYSA-N
XLogP2.82
TPSA147.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 52.82
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-(N-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (CID 24981849) is [2-(N-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.
What is the SMILES notation for [2-(N-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The canonical SMILES for [2-(N-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is CCCCCN(C(=O)CCC(=O)OCC(=O)N(CC)c1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-(N-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The InChIKey is KXMKYYAUATWCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O6/c1-4-7-12-18-31(24-25(28)32(17-8-5-2)27(37)29-26(24)36)21(33)15-16-23(35)38-19-22(34)30(6-3)20-13-10-9-11-14-20/h9-11,13-14H,4-8,12,15-19,28H2,1-3H3,(H,29,36,37).
What are the key properties of [2-(N-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
[2-(N-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate has a molecular weight of 529.64 g/mol, XLogP of 2.82, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is sourced from PubChem (CID 24981849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).