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

C20H31N5O8 — CID 54300505

IUPAC[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C(C)N1CC(=O)N(COC(=O)CNC(=O)OC(C)(C)C)C(=O)C1)N1CC(=O)NC(=O)C1
InChIInChI=1S/C20H31N5O8/c1-12(23-7-14(26)22-15(27)8-23)13(2)24-9-16(28)25(17(29)10-24)11-32-18(30)6-21-19(31)33-20(3,4)5/h12-13H,6-11H2,1-5H3,(H,21,31)(H,22,26,27)
InChIKeySDVUHJGLEOATRY-UHFFFAOYSA-N
MW469.50 g/mol
LogP-1.58
Rot. Bonds7

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

[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 54300505) has the molecular formula C20H31N5O8 and a molecular weight of 469.50 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]acetate.

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]acetate
PubChem CID54300505
Molecular FormulaC20H31N5O8
Molecular Weight469.50 g/mol
Exact Mass469.22
IUPAC Name[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C(C)N1CC(=O)N(COC(=O)CNC(=O)OC(C)(C)C)C(=O)C1)N1CC(=O)NC(=O)C1
InChIInChI=1S/C20H31N5O8/c1-12(23-7-14(26)22-15(27)8-23)13(2)24-9-16(28)25(17(29)10-24)11-32-18(30)6-21-19(31)33-20(3,4)5/h12-13H,6-11H2,1-5H3,(H,21,31)(H,22,26,27)
InChIKeySDVUHJGLEOATRY-UHFFFAOYSA-N
XLogP-1.58
TPSA154.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
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-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
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]acetate (CID 54300505) is [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
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]acetate?
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]acetate is CC(C(C)N1CC(=O)N(COC(=O)CNC(=O)OC(C)(C)C)C(=O)C1)N1CC(=O)NC(=O)C1.
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]acetate?
The InChIKey is SDVUHJGLEOATRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O8/c1-12(23-7-14(26)22-15(27)8-23)13(2)24-9-16(28)25(17(29)10-24)11-32-18(30)6-21-19(31)33-20(3,4)5/h12-13H,6-11H2,1-5H3,(H,21,31)(H,22,26,27).
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]acetate?
[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 469.50 g/mol, XLogP of -1.58, 7 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]acetate is sourced from PubChem (CID 54300505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).