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

C28H42N4O5 — CID 24818095

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

(4-tert-butylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (PubChem CID 24818095) has the molecular formula C28H42N4O5 and a molecular weight of 514.67 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
• PubChem CID: 24818095
• Molecular Formula: C28H42N4O5
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.32
• IUPAC Name: (4-tert-butylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
• SMILES: CCCCCN(C(=O)CCC(=O)OCc1ccc(C(C)(C)C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O
• InChI: InChI=1S/C28H42N4O5/c1-6-8-10-18-31(24-25(29)32(17-9-7-2)27(36)30-26(24)35)22(33)15-16-23(34)37-19-20-11-13-21(14-12-20)28(3,4)5/h11-14H,6-10,15-19,29H2,1-5H3,(H,30,35,36)
• InChIKey: MWFQLPQHMZYDJX-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 127.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4-tert-butylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (CID 24818095) is (4-tert-butylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

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

The canonical SMILES for (4-tert-butylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is CCCCCN(C(=O)CCC(=O)OCc1ccc(C(C)(C)C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O.

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

The InChIKey is MWFQLPQHMZYDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O5/c1-6-8-10-18-31(24-25(29)32(17-9-7-2)27(36)30-26(24)35)22(33)15-16-23(34)37-19-20-11-13-21(14-12-20)28(3,4)5/h11-14H,6-10,15-19,29H2,1-5H3,(H,30,35,36).

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

(4-tert-butylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate has a molecular weight of 514.67 g/mol, XLogP of 4.26, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is sourced from PubChem (CID 24818095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).