[4-[3-[4-(butanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl butanoate

C22H34N4O8 — CID 54562899

IUPAC[4-[3-[4-(butanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl butanoate
SMILESCCCC(=O)OCN1C(=O)CN(C(C)C(C)N2CC(=O)N(COC(=O)CCC)C(=O)C2)CC1=O
InChIInChI=1S/C22H34N4O8/c1-5-7-21(31)33-13-25-17(27)9-23(10-18(25)28)15(3)16(4)24-11-19(29)26(20(30)12-24)14-34-22(32)8-6-2/h15-16H,5-14H2,1-4H3
InChIKeyZRUASIWHJONEEM-UHFFFAOYSA-N
MW482.53 g/mol
LogP-0.29
Rot. Bonds11

About [4-[3-[4-(butanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl butanoate

[4-[3-[4-(butanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl butanoate (PubChem CID 54562899) has the molecular formula C22H34N4O8 and a molecular weight of 482.53 g/mol. Its IUPAC name is [4-[3-[4-(butanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl butanoate.

Molecular Properties

Compound Name[4-[3-[4-(butanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl butanoate
PubChem CID54562899
Molecular FormulaC22H34N4O8
Molecular Weight482.53 g/mol
Exact Mass482.24
IUPAC Name[4-[3-[4-(butanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl butanoate
SMILESCCCC(=O)OCN1C(=O)CN(C(C)C(C)N2CC(=O)N(COC(=O)CCC)C(=O)C2)CC1=O
InChIInChI=1S/C22H34N4O8/c1-5-7-21(31)33-13-25-17(27)9-23(10-18(25)28)15(3)16(4)24-11-19(29)26(20(30)12-24)14-34-22(32)8-6-2/h15-16H,5-14H2,1-4H3
InChIKeyZRUASIWHJONEEM-UHFFFAOYSA-N
XLogP-0.29
TPSA133.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(butanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl butanoate?
The IUPAC name of [4-[3-[4-(butanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl butanoate (CID 54562899) is [4-[3-[4-(butanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl butanoate.
What is the SMILES notation for [4-[3-[4-(butanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl butanoate?
The canonical SMILES for [4-[3-[4-(butanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl butanoate is CCCC(=O)OCN1C(=O)CN(C(C)C(C)N2CC(=O)N(COC(=O)CCC)C(=O)C2)CC1=O.
What is the InChIKey of [4-[3-[4-(butanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl butanoate?
The InChIKey is ZRUASIWHJONEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O8/c1-5-7-21(31)33-13-25-17(27)9-23(10-18(25)28)15(3)16(4)24-11-19(29)26(20(30)12-24)14-34-22(32)8-6-2/h15-16H,5-14H2,1-4H3.
What are the key properties of [4-[3-[4-(butanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl butanoate?
[4-[3-[4-(butanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl butanoate has a molecular weight of 482.53 g/mol, XLogP of -0.29, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(butanoyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl butanoate is sourced from PubChem (CID 54562899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).