2-[1-oxo-3,4-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylpropanedioic acid

C44H78N4O8 — CID 70233587

IUPAC2-[1-oxo-3,4-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylpropanedioic acid
SMILESCC1(C)CC(CC(C2CC(C)(C)NC(C)(C)C2)C(C(=O)OC2CC(C)(C)NC(C)(C)C2)C(C(=O)O)(C(=O)O)C(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1
InChIInChI=1S/C44H78N4O8/c1-36(2)18-26(19-37(3,4)45-36)17-30(27-20-38(5,6)46-39(7,8)21-27)31(32(49)55-28-22-40(9,10)47-41(11,12)23-28)44(33(50)51,34(52)53)35(54)56-29-24-42(13,14)48-43(15,16)25-29/h26-31,45-48H,17-25H2,1-16H3,(H,50,51)(H,52,53)
InChIKeyXFXZVHBGFYSIHD-UHFFFAOYSA-N
MW791.13 g/mol
LogP6.58
Rot. Bonds11

About 2-[1-oxo-3,4-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylpropanedioic acid

2-[1-oxo-3,4-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylpropanedioic acid (PubChem CID 70233587) has the molecular formula C44H78N4O8 and a molecular weight of 791.13 g/mol. Its IUPAC name is 2-[1-oxo-3,4-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylpropanedioic acid.

Molecular Properties

Compound Name2-[1-oxo-3,4-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylpropanedioic acid
PubChem CID70233587
Molecular FormulaC44H78N4O8
Molecular Weight791.13 g/mol
Exact Mass790.58
IUPAC Name2-[1-oxo-3,4-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylpropanedioic acid
SMILESCC1(C)CC(CC(C2CC(C)(C)NC(C)(C)C2)C(C(=O)OC2CC(C)(C)NC(C)(C)C2)C(C(=O)O)(C(=O)O)C(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1
InChIInChI=1S/C44H78N4O8/c1-36(2)18-26(19-37(3,4)45-36)17-30(27-20-38(5,6)46-39(7,8)21-27)31(32(49)55-28-22-40(9,10)47-41(11,12)23-28)44(33(50)51,34(52)53)35(54)56-29-24-42(13,14)48-43(15,16)25-29/h26-31,45-48H,17-25H2,1-16H3,(H,50,51)(H,52,53)
InChIKeyXFXZVHBGFYSIHD-UHFFFAOYSA-N
XLogP6.58
TPSA175.32 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.13
LogP ≤ 56.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[1-oxo-3,4-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylpropanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-3,4-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylpropanedioic acid?
The IUPAC name of 2-[1-oxo-3,4-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylpropanedioic acid (CID 70233587) is 2-[1-oxo-3,4-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylpropanedioic acid.
What is the SMILES notation for 2-[1-oxo-3,4-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylpropanedioic acid?
The canonical SMILES for 2-[1-oxo-3,4-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylpropanedioic acid is CC1(C)CC(CC(C2CC(C)(C)NC(C)(C)C2)C(C(=O)OC2CC(C)(C)NC(C)(C)C2)C(C(=O)O)(C(=O)O)C(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1.
What is the InChIKey of 2-[1-oxo-3,4-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylpropanedioic acid?
The InChIKey is XFXZVHBGFYSIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78N4O8/c1-36(2)18-26(19-37(3,4)45-36)17-30(27-20-38(5,6)46-39(7,8)21-27)31(32(49)55-28-22-40(9,10)47-41(11,12)23-28)44(33(50)51,34(52)53)35(54)56-29-24-42(13,14)48-43(15,16)25-29/h26-31,45-48H,17-25H2,1-16H3,(H,50,51)(H,52,53).
What are the key properties of 2-[1-oxo-3,4-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylpropanedioic acid?
2-[1-oxo-3,4-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylpropanedioic acid has a molecular weight of 791.13 g/mol, XLogP of 6.58, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-3,4-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxybutan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylpropanedioic acid is sourced from PubChem (CID 70233587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).