4-[[4-[2-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid

C20H26N4O12 — CID 54485968

About 4-[[4-[2-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid

4-[[4-[2-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid (PubChem CID 54485968) has the molecular formula C20H26N4O12 and a molecular weight of 514.44 g/mol. Its IUPAC name is 4-[[4-[2-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid
• PubChem CID: 54485968
• Molecular Formula: C20H26N4O12
• Molecular Weight: 514.44 g/mol
• Exact Mass: 514.15
• IUPAC Name: 4-[[4-[2-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)CCC(=O)O)C(=O)C2)CC1=O
• InChI: InChI=1S/C20H26N4O12/c25-13-7-21(8-14(26)23(13)11-35-19(33)3-1-17(29)30)5-6-22-9-15(27)24(16(28)10-22)12-36-20(34)4-2-18(31)32/h1-12H2,(H,29,30)(H,31,32)
• InChIKey: XSHZJHLXMYMSNR-UHFFFAOYSA-N
• XLogP: -2.94
• TPSA: 208.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.44
LogP ≤ 5	-2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[[4-[2-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid (CID 54485968) is 4-[[4-[2-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[4-[2-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[[4-[2-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)CCC(=O)O)C(=O)C2)CC1=O.

What is the InChIKey of 4-[[4-[2-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid?

The InChIKey is XSHZJHLXMYMSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O12/c25-13-7-21(8-14(26)23(13)11-35-19(33)3-1-17(29)30)5-6-22-9-15(27)24(16(28)10-22)12-36-20(34)4-2-18(31)32/h1-12H2,(H,29,30)(H,31,32).

What are the key properties of 4-[[4-[2-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid?

4-[[4-[2-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 514.44 g/mol, XLogP of -2.94, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 54485968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).