[4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate

C22H34N4O10 — CID 5233

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IUPAC[4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate
SMILESCC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O
InChIInChI=1S/C22H34N4O10/c1-15(2)11-33-21(31)35-13-25-17(27)7-23(8-18(25)28)5-6-24-9-19(29)26(20(30)10-24)14-36-22(32)34-12-16(3)4/h15-16H,5-14H2,1-4H3
InChIKeyOCOKWVBYZHBHLU-UHFFFAOYSA-N
MW514.53 g/mol
LogP-0.14
Rot. Bonds11

About [4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate

[4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate (PubChem CID 5233) has the molecular formula C22H34N4O10 and a molecular weight of 514.53 g/mol. Its IUPAC name is [4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate.

Molecular Properties

Compound Name[4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate
PubChem CID5233
Molecular FormulaC22H34N4O10
Molecular Weight514.53 g/mol
Exact Mass514.23
IUPAC Name[4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate
SMILESCC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O
InChIInChI=1S/C22H34N4O10/c1-15(2)11-33-21(31)35-13-25-17(27)7-23(8-18(25)28)5-6-24-9-19(29)26(20(30)10-24)14-36-22(32)34-12-16(3)4/h15-16H,5-14H2,1-4H3
InChIKeyOCOKWVBYZHBHLU-UHFFFAOYSA-N
XLogP-0.14
TPSA152.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Carbonic acid, 1,2-ethanediylbis((2,6-dioxo-4,1-piperazinediyl)methylene)dimethyl ester
CID 3062669
1,2-Bis(4-pivaloyloxymethyl-3,5-dioxopiperazin-1-yl)ethane
CID 13532752
[4-[2-[4-(Ethoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl ethyl carbonate
CID 13532767
[4-[2-[4-(2-Ethylhexoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl 2-ethylhexyl carbonate
CID 13768209
[4-[3-[4-(Methoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl methyl carbonate
CID 14130241
[4-[(2S,3R)-3-[4-(methoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl methyl carbonate
CID 14130242
[4-[3-[4-(2-Methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate
CID 14130245
[4-[(2S,3R)-3-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate
CID 14130246
[4-[3-(3,5-Dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate
CID 14130251
[4-[2-[4-(Butoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl butyl carbonate
CID 53878560
[[4-[2-[4-[Acetyloxy(methoxy)methyl]-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]-methoxymethyl] acetate
CID 54171360
[[4-[2-[4-[Formyloxy(2-methylpropoxy)methyl]-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]-(2-methylpropoxy)methyl] formate
CID 88665866

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate?
The IUPAC name of [4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate (CID 5233) is [4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate.
What is the SMILES notation for [4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate?
The canonical SMILES for [4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate is CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O.
What is the InChIKey of [4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate?
The InChIKey is OCOKWVBYZHBHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O10/c1-15(2)11-33-21(31)35-13-25-17(27)7-23(8-18(25)28)5-6-24-9-19(29)26(20(30)10-24)14-36-22(32)34-12-16(3)4/h15-16H,5-14H2,1-4H3.
What are the key properties of [4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate?
[4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate has a molecular weight of 514.53 g/mol, XLogP of -0.14, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate is sourced from PubChem (CID 5233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).