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

C22H30N4O12 — CID 14620655

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

4-[[4-[3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid (PubChem CID 14620655) has the molecular formula C22H30N4O12 and a molecular weight of 542.50 g/mol. Its IUPAC name is 4-[[4-[3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid
• PubChem CID: 14620655
• Molecular Formula: C22H30N4O12
• Molecular Weight: 542.50 g/mol
• Exact Mass: 542.19
• IUPAC Name: 4-[[4-[3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid
• SMILES: CC(C(C)N1CC(=O)N(COC(=O)CCC(=O)O)C(=O)C1)N1CC(=O)N(COC(=O)CCC(=O)O)C(=O)C1
• InChI: InChI=1S/C22H30N4O12/c1-13(23-7-15(27)25(16(28)8-23)11-37-21(35)5-3-19(31)32)14(2)24-9-17(29)26(18(30)10-24)12-38-22(36)6-4-20(33)34/h13-14H,3-12H2,1-2H3,(H,31,32)(H,33,34)
• InChIKey: OTMMNPDPALKJAR-UHFFFAOYSA-N
• XLogP: -2.16
• TPSA: 208.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.50
LogP ≤ 5	-2.16
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-[3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[[4-[3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid (CID 14620655) is 4-[[4-[3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[4-[3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid is CC(C(C)N1CC(=O)N(COC(=O)CCC(=O)O)C(=O)C1)N1CC(=O)N(COC(=O)CCC(=O)O)C(=O)C1.

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

The InChIKey is OTMMNPDPALKJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O12/c1-13(23-7-15(27)25(16(28)8-23)11-37-21(35)5-3-19(31)32)14(2)24-9-17(29)26(18(30)10-24)12-38-22(36)6-4-20(33)34/h13-14H,3-12H2,1-2H3,(H,31,32)(H,33,34).

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

4-[[4-[3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 542.50 g/mol, XLogP of -2.16, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[4-(3-carboxypropanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 14620655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).