[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate

C27H36N6O6 — CID 24981743

About [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (PubChem CID 24981743) has the molecular formula C27H36N6O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
• PubChem CID: 24981743
• Molecular Formula: C27H36N6O6
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.27
• IUPAC Name: [1-(3-cyanoanilino)-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)Nc1cccc(C#N)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O
• InChI: InChI=1S/C27H36N6O6/c1-4-6-8-15-32(23-24(29)33(14-7-5-2)27(38)31-26(23)37)21(34)12-13-22(35)39-18(3)25(36)30-20-11-9-10-19(16-20)17-28/h9-11,16,18H,4-8,12-15,29H2,1-3H3,(H,30,36)(H,31,37,38)
• InChIKey: AXYCQGOVEVHMJM-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 180.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?

The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (CID 24981743) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?

The canonical SMILES for [1-(3-cyanoanilino)-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)Nc1cccc(C#N)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O.

What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?

The InChIKey is AXYCQGOVEVHMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O6/c1-4-6-8-15-32(23-24(29)33(14-7-5-2)27(38)31-26(23)37)21(34)12-13-22(35)39-18(3)25(36)30-20-11-9-10-19(16-20)17-28/h9-11,16,18H,4-8,12-15,29H2,1-3H3,(H,30,36)(H,31,37,38).

What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate has a molecular weight of 540.62 g/mol, XLogP of 2.66, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is sourced from PubChem (CID 24981743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).