2-(3,4-dibenzyl-2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioic acid

C43H66N2O4 — CID 70509178

IUPAC2-(3,4-dibenzyl-2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioic acid
SMILESCCC1(C)CC(C(C(=O)O)(C(=O)O)C2(Cc3ccccc3)CC(C)(CC)N(C)C(C)(CC)C2(C)Cc2ccccc2)C(C)C(C)(CC)N1C
InChIInChI=1S/C43H66N2O4/c1-13-37(6)29-34(31(5)39(8,15-3)44(37)11)43(35(46)47,36(48)49)42(28-33-25-21-18-22-26-33)30-38(7,14-2)45(12)41(10,16-4)40(42,9)27-32-23-19-17-20-24-32/h17-26,31,34H,13-16,27-30H2,1-12H3,(H,46,47)(H,48,49)
InChIKeyLWJQHPBLDSZTMV-UHFFFAOYSA-N
MW675.01 g/mol
LogP9.22
Rot. Bonds12

About 2-(3,4-dibenzyl-2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioic acid

2-(3,4-dibenzyl-2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioic acid (PubChem CID 70509178) has the molecular formula C43H66N2O4 and a molecular weight of 675.01 g/mol. Its IUPAC name is 2-(3,4-dibenzyl-2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioic acid.

Molecular Properties

Compound Name2-(3,4-dibenzyl-2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioic acid
PubChem CID70509178
Molecular FormulaC43H66N2O4
Molecular Weight675.01 g/mol
Exact Mass674.50
IUPAC Name2-(3,4-dibenzyl-2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioic acid
SMILESCCC1(C)CC(C(C(=O)O)(C(=O)O)C2(Cc3ccccc3)CC(C)(CC)N(C)C(C)(CC)C2(C)Cc2ccccc2)C(C)C(C)(CC)N1C
InChIInChI=1S/C43H66N2O4/c1-13-37(6)29-34(31(5)39(8,15-3)44(37)11)43(35(46)47,36(48)49)42(28-33-25-21-18-22-26-33)30-38(7,14-2)45(12)41(10,16-4)40(42,9)27-32-23-19-17-20-24-32/h17-26,31,34H,13-16,27-30H2,1-12H3,(H,46,47)(H,48,49)
InChIKeyLWJQHPBLDSZTMV-UHFFFAOYSA-N
XLogP9.22
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.01
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dibenzyl-2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioic acid?
The IUPAC name of 2-(3,4-dibenzyl-2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioic acid (CID 70509178) is 2-(3,4-dibenzyl-2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioic acid.
What is the SMILES notation for 2-(3,4-dibenzyl-2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioic acid?
The canonical SMILES for 2-(3,4-dibenzyl-2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioic acid is CCC1(C)CC(C(C(=O)O)(C(=O)O)C2(Cc3ccccc3)CC(C)(CC)N(C)C(C)(CC)C2(C)Cc2ccccc2)C(C)C(C)(CC)N1C.
What is the InChIKey of 2-(3,4-dibenzyl-2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioic acid?
The InChIKey is LWJQHPBLDSZTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66N2O4/c1-13-37(6)29-34(31(5)39(8,15-3)44(37)11)43(35(46)47,36(48)49)42(28-33-25-21-18-22-26-33)30-38(7,14-2)45(12)41(10,16-4)40(42,9)27-32-23-19-17-20-24-32/h17-26,31,34H,13-16,27-30H2,1-12H3,(H,46,47)(H,48,49).
What are the key properties of 2-(3,4-dibenzyl-2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioic acid?
2-(3,4-dibenzyl-2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioic acid has a molecular weight of 675.01 g/mol, XLogP of 9.22, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dibenzyl-2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioic acid is sourced from PubChem (CID 70509178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).