[2-(3-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate

C27H39N5O6 — CID 24982641

IUPAC[2-(3-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OCC(=O)Nc1cccc(CC)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C27H39N5O6/c1-4-7-9-16-31(24-25(28)32(15-8-5-2)27(37)30-26(24)36)22(34)13-14-23(35)38-18-21(33)29-20-12-10-11-19(6-3)17-20/h10-12,17H,4-9,13-16,18,28H2,1-3H3,(H,29,33)(H,30,36,37)
InChIKeyRFTJZPIPLZXILE-UHFFFAOYSA-N
MW529.64 g/mol
LogP2.97
Rot. Bonds15

About [2-(3-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate

[2-(3-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (PubChem CID 24982641) has the molecular formula C27H39N5O6 and a molecular weight of 529.64 g/mol. Its IUPAC name is [2-(3-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(3-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
PubChem CID24982641
Molecular FormulaC27H39N5O6
Molecular Weight529.64 g/mol
Exact Mass529.29
IUPAC Name[2-(3-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OCC(=O)Nc1cccc(CC)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C27H39N5O6/c1-4-7-9-16-31(24-25(28)32(15-8-5-2)27(37)30-26(24)36)22(34)13-14-23(35)38-18-21(33)29-20-12-10-11-19(6-3)17-20/h10-12,17H,4-9,13-16,18,28H2,1-3H3,(H,29,33)(H,30,36,37)
InChIKeyRFTJZPIPLZXILE-UHFFFAOYSA-N
XLogP2.97
TPSA156.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 52.97
H-Bond Donors ≤ 53
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-(3-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (CID 24982641) is [2-(3-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.
What is the SMILES notation for [2-(3-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The canonical SMILES for [2-(3-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is CCCCCN(C(=O)CCC(=O)OCC(=O)Nc1cccc(CC)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-(3-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The InChIKey is RFTJZPIPLZXILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O6/c1-4-7-9-16-31(24-25(28)32(15-8-5-2)27(37)30-26(24)36)22(34)13-14-23(35)38-18-21(33)29-20-12-10-11-19(6-3)17-20/h10-12,17H,4-9,13-16,18,28H2,1-3H3,(H,29,33)(H,30,36,37).
What are the key properties of [2-(3-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
[2-(3-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 2.97, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is sourced from PubChem (CID 24982641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).