2-benzyl-2-[bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-phenylmethyl]propanedioic acid

C41H62N2O4 — CID 70530835

IUPAC2-benzyl-2-[bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-phenylmethyl]propanedioic acid
SMILESCCC1(C)CC(C(c2ccccc2)(C2CC(C)(CC)NC(C)(CC)C2C)C(Cc2ccccc2)(C(=O)O)C(=O)O)C(C)C(C)(CC)N1
InChIInChI=1S/C41H62N2O4/c1-11-36(7)26-32(28(5)38(9,13-3)42-36)41(31-23-19-16-20-24-31,33-27-37(8,12-2)43-39(10,14-4)29(33)6)40(34(44)45,35(46)47)25-30-21-17-15-18-22-30/h15-24,28-29,32-33,42-43H,11-14,25-27H2,1-10H3,(H,44,45)(H,46,47)
InChIKeyUURJJTYLORLIGU-UHFFFAOYSA-N
MW646.96 g/mol
LogP8.49
Rot. Bonds12

About 2-benzyl-2-[bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-phenylmethyl]propanedioic acid

2-benzyl-2-[bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-phenylmethyl]propanedioic acid (PubChem CID 70530835) has the molecular formula C41H62N2O4 and a molecular weight of 646.96 g/mol. Its IUPAC name is 2-benzyl-2-[bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-phenylmethyl]propanedioic acid.

Molecular Properties

Compound Name2-benzyl-2-[bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-phenylmethyl]propanedioic acid
PubChem CID70530835
Molecular FormulaC41H62N2O4
Molecular Weight646.96 g/mol
Exact Mass646.47
IUPAC Name2-benzyl-2-[bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-phenylmethyl]propanedioic acid
SMILESCCC1(C)CC(C(c2ccccc2)(C2CC(C)(CC)NC(C)(CC)C2C)C(Cc2ccccc2)(C(=O)O)C(=O)O)C(C)C(C)(CC)N1
InChIInChI=1S/C41H62N2O4/c1-11-36(7)26-32(28(5)38(9,13-3)42-36)41(31-23-19-16-20-24-31,33-27-37(8,12-2)43-39(10,14-4)29(33)6)40(34(44)45,35(46)47)25-30-21-17-15-18-22-30/h15-24,28-29,32-33,42-43H,11-14,25-27H2,1-10H3,(H,44,45)(H,46,47)
InChIKeyUURJJTYLORLIGU-UHFFFAOYSA-N
XLogP8.49
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.96
LogP ≤ 58.49
H-Bond Donors ≤ 54
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-benzyl-2-[bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-phenylmethyl]propanedioic acid?
The IUPAC name of 2-benzyl-2-[bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-phenylmethyl]propanedioic acid (CID 70530835) is 2-benzyl-2-[bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-phenylmethyl]propanedioic acid.
What is the SMILES notation for 2-benzyl-2-[bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-phenylmethyl]propanedioic acid?
The canonical SMILES for 2-benzyl-2-[bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-phenylmethyl]propanedioic acid is CCC1(C)CC(C(c2ccccc2)(C2CC(C)(CC)NC(C)(CC)C2C)C(Cc2ccccc2)(C(=O)O)C(=O)O)C(C)C(C)(CC)N1.
What is the InChIKey of 2-benzyl-2-[bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-phenylmethyl]propanedioic acid?
The InChIKey is UURJJTYLORLIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N2O4/c1-11-36(7)26-32(28(5)38(9,13-3)42-36)41(31-23-19-16-20-24-31,33-27-37(8,12-2)43-39(10,14-4)29(33)6)40(34(44)45,35(46)47)25-30-21-17-15-18-22-30/h15-24,28-29,32-33,42-43H,11-14,25-27H2,1-10H3,(H,44,45)(H,46,47).
What are the key properties of 2-benzyl-2-[bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-phenylmethyl]propanedioic acid?
2-benzyl-2-[bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-phenylmethyl]propanedioic acid has a molecular weight of 646.96 g/mol, XLogP of 8.49, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-phenylmethyl]propanedioic acid is sourced from PubChem (CID 70530835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).