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

C28H41N5O6 — CID 24818170

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

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (PubChem CID 24818170) has the molecular formula C28H41N5O6 and a molecular weight of 543.67 g/mol. Its IUPAC name is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
• PubChem CID: 24818170
• Molecular Formula: C28H41N5O6
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.31
• IUPAC Name: [2-[methyl-[(4-methylphenyl)methyl]amino]-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)Cc1ccc(C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O
• InChI: InChI=1S/C28H41N5O6/c1-5-7-9-17-32(25-26(29)33(16-8-6-2)28(38)30-27(25)37)22(34)14-15-24(36)39-19-23(35)31(4)18-21-12-10-20(3)11-13-21/h10-13H,5-9,14-19,29H2,1-4H3,(H,30,37,38)
• InChIKey: DKCMDOJRPRQBEI-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 147.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	2.73
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-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?

The IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (CID 24818170) is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

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

The canonical SMILES for [2-[methyl-[(4-methylphenyl)methyl]amino]-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)Cc1ccc(C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O.

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

The InChIKey is DKCMDOJRPRQBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O6/c1-5-7-9-17-32(25-26(29)33(16-8-6-2)28(38)30-27(25)37)22(34)14-15-24(36)39-19-23(35)31(4)18-21-12-10-20(3)11-13-21/h10-13H,5-9,14-19,29H2,1-4H3,(H,30,37,38).

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

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate has a molecular weight of 543.67 g/mol, XLogP of 2.73, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is sourced from PubChem (CID 24818170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).