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

C26H36N4O6 — CID 24979773

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

(1-oxo-1-phenylpropan-2-yl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (PubChem CID 24979773) has the molecular formula C26H36N4O6 and a molecular weight of 500.60 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (1-oxo-1-phenylpropan-2-yl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
• PubChem CID: 24979773
• Molecular Formula: C26H36N4O6
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.26
• IUPAC Name: (1-oxo-1-phenylpropan-2-yl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
• SMILES: CCCCCN(C(=O)CCC(=O)OC(C)C(=O)c1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O
• InChI: InChI=1S/C26H36N4O6/c1-4-6-11-17-29(22-24(27)30(16-7-5-2)26(35)28-25(22)34)20(31)14-15-21(32)36-18(3)23(33)19-12-9-8-10-13-19/h8-10,12-13,18H,4-7,11,14-17,27H2,1-3H3,(H,28,34,35)
• InChIKey: NJURXKCQENRNNF-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 144.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.04
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 (1-oxo-1-phenylpropan-2-yl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?

The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (CID 24979773) is (1-oxo-1-phenylpropan-2-yl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

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

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

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

The InChIKey is NJURXKCQENRNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O6/c1-4-6-11-17-29(22-24(27)30(16-7-5-2)26(35)28-25(22)34)20(31)14-15-21(32)36-18(3)23(33)19-12-9-8-10-13-19/h8-10,12-13,18H,4-7,11,14-17,27H2,1-3H3,(H,28,34,35).

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

(1-oxo-1-phenylpropan-2-yl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate has a molecular weight of 500.60 g/mol, XLogP of 3.04, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-oxo-1-phenylpropan-2-yl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is sourced from PubChem (CID 24979773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).