[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C23H37N5O8 — CID 54520025

About [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 54520025) has the molecular formula C23H37N5O8 and a molecular weight of 511.58 g/mol. Its IUPAC name is [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• PubChem CID: 54520025
• Molecular Formula: C23H37N5O8
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.26
• IUPAC Name: [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• SMILES: CCCC(NC(=O)OC(C)(C)C)C(=O)OCN1C(=O)CN(C(C)C(C)N2CC(=O)NC(=O)C2)CC1=O
• InChI: InChI=1S/C23H37N5O8/c1-7-8-16(24-22(34)36-23(4,5)6)21(33)35-13-28-19(31)11-27(12-20(28)32)15(3)14(2)26-9-17(29)25-18(30)10-26/h14-16H,7-13H2,1-6H3,(H,24,34)(H,25,29,30)
• InChIKey: YPDKSNFYQJVBFH-UHFFFAOYSA-N
• XLogP: -0.41
• TPSA: 154.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	2
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-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The IUPAC name of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 54520025) is [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

What is the SMILES notation for [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The canonical SMILES for [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCCC(NC(=O)OC(C)(C)C)C(=O)OCN1C(=O)CN(C(C)C(C)N2CC(=O)NC(=O)C2)CC1=O.

What is the InChIKey of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The InChIKey is YPDKSNFYQJVBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O8/c1-7-8-16(24-22(34)36-23(4,5)6)21(33)35-13-28-19(31)11-27(12-20(28)32)15(3)14(2)26-9-17(29)25-18(30)10-26/h14-16H,7-13H2,1-6H3,(H,24,34)(H,25,29,30).

What are the key properties of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 511.58 g/mol, XLogP of -0.41, 9 rotatable bonds, 2 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-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 54520025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).