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

C27H39N5O6 — CID 24978761

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

[1-(benzylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (PubChem CID 24978761) has the molecular formula C27H39N5O6 and a molecular weight of 529.64 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [1-(benzylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
• PubChem CID: 24978761
• Molecular Formula: C27H39N5O6
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.29
• IUPAC Name: [1-(benzylamino)-1-oxopropan-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)NCc1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O
• InChI: InChI=1S/C27H39N5O6/c1-4-6-11-17-31(23-24(28)32(16-7-5-2)27(37)30-26(23)36)21(33)14-15-22(34)38-19(3)25(35)29-18-20-12-9-8-10-13-20/h8-10,12-13,19H,4-7,11,14-18,28H2,1-3H3,(H,29,35)(H,30,36,37)
• InChIKey: AUVXIYFVGIWWDF-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 156.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
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-(benzylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?

The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (CID 24978761) is [1-(benzylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

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

The canonical SMILES for [1-(benzylamino)-1-oxopropan-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)NCc1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O.

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

The InChIKey is AUVXIYFVGIWWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O6/c1-4-6-11-17-31(23-24(28)32(16-7-5-2)27(37)30-26(23)36)21(33)14-15-22(34)38-19(3)25(35)29-18-20-12-9-8-10-13-20/h8-10,12-13,19H,4-7,11,14-18,28H2,1-3H3,(H,29,35)(H,30,36,37).

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

[1-(benzylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate has a molecular weight of 529.64 g/mol, XLogP of 2.47, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(benzylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is sourced from PubChem (CID 24978761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).