[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid

C17H24F3N5O8 — CID 67786373

About [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid

[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid (PubChem CID 67786373) has the molecular formula C17H24F3N5O8 and a molecular weight of 483.40 g/mol. Its IUPAC name is [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid
• PubChem CID: 67786373
• Molecular Formula: C17H24F3N5O8
• Molecular Weight: 483.40 g/mol
• Exact Mass: 483.16
• IUPAC Name: [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid
• SMILES: CC(C(C)N1CC(=O)N(COC(=O)CN)C(=O)C1)N1CC(=O)NC(=O)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H23N5O6.C2HF3O2/c1-9(18-4-11(21)17-12(22)5-18)10(2)19-6-13(23)20(14(24)7-19)8-26-15(25)3-16;3-2(4,5)1(6)7/h9-10H,3-8,16H2,1-2H3,(H,17,21,22);(H,6,7)
• InChIKey: BKUOPVVYBDYIGL-UHFFFAOYSA-N
• XLogP: -2.51
• TPSA: 179.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.40
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid?

The IUPAC name of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid (CID 67786373) is [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid is CC(C(C)N1CC(=O)N(COC(=O)CN)C(=O)C1)N1CC(=O)NC(=O)C1.O=C(O)C(F)(F)F.

What is the InChIKey of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid?

The InChIKey is BKUOPVVYBDYIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O6.C2HF3O2/c1-9(18-4-11(21)17-12(22)5-18)10(2)19-6-13(23)20(14(24)7-19)8-26-15(25)3-16;3-2(4,5)1(6)7/h9-10H,3-8,16H2,1-2H3,(H,17,21,22);(H,6,7).

What are the key properties of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid?

[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid has a molecular weight of 483.40 g/mol, XLogP of -2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67786373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).