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

C26H37N5O6 — CID 24978814

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

[2-(N-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (PubChem CID 24978814) has the molecular formula C26H37N5O6 and a molecular weight of 515.61 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [2-(N-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
• PubChem CID: 24978814
• Molecular Formula: C26H37N5O6
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.27
• IUPAC Name: [2-(N-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
• SMILES: CCCCCN(C(=O)CCC(=O)OCC(=O)N(C)c1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O
• InChI: InChI=1S/C26H37N5O6/c1-4-6-11-17-30(23-24(27)31(16-7-5-2)26(36)28-25(23)35)20(32)14-15-22(34)37-18-21(33)29(3)19-12-9-8-10-13-19/h8-10,12-13H,4-7,11,14-18,27H2,1-3H3,(H,28,35,36)
• InChIKey: ZIJLKZYKNRDEKG-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 147.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?

The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (CID 24978814) is [2-(N-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?

The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is CCCCCN(C(=O)CCC(=O)OCC(=O)N(C)c1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O.

What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?

The InChIKey is ZIJLKZYKNRDEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O6/c1-4-6-11-17-30(23-24(27)31(16-7-5-2)26(36)28-25(23)35)20(32)14-15-22(34)37-18-21(33)29(3)19-12-9-8-10-13-19/h8-10,12-13H,4-7,11,14-18,27H2,1-3H3,(H,28,35,36).

What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?

[2-(N-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate has a molecular weight of 515.61 g/mol, XLogP of 2.43, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(N-methylanilino)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is sourced from PubChem (CID 24978814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).