2-[3-[benzyl(3-oxobutanoyl)amino]propyl]-2-[bis(2,2,6,6-tetramethylpiperidin-4-yl)methyl]propanedioic acid

C36H57N3O6 — CID 54043733

IUPAC2-[3-[benzyl(3-oxobutanoyl)amino]propyl]-2-[bis(2,2,6,6-tetramethylpiperidin-4-yl)methyl]propanedioic acid
SMILESCC(=O)CC(=O)N(CCCC(C(=O)O)(C(=O)O)C(C1CC(C)(C)NC(C)(C)C1)C1CC(C)(C)NC(C)(C)C1)Cc1ccccc1
InChIInChI=1S/C36H57N3O6/c1-24(40)18-28(41)39(23-25-14-11-10-12-15-25)17-13-16-36(30(42)43,31(44)45)29(26-19-32(2,3)37-33(4,5)20-26)27-21-34(6,7)38-35(8,9)22-27/h10-12,14-15,26-27,29,37-38H,13,16-23H2,1-9H3,(H,42,43)(H,44,45)
InChIKeyLOCYNONNVDQTJS-UHFFFAOYSA-N
MW627.87 g/mol
LogP5.66
Rot. Bonds13

About 2-[3-[benzyl(3-oxobutanoyl)amino]propyl]-2-[bis(2,2,6,6-tetramethylpiperidin-4-yl)methyl]propanedioic acid

2-[3-[benzyl(3-oxobutanoyl)amino]propyl]-2-[bis(2,2,6,6-tetramethylpiperidin-4-yl)methyl]propanedioic acid (PubChem CID 54043733) has the molecular formula C36H57N3O6 and a molecular weight of 627.87 g/mol. Its IUPAC name is 2-[3-[benzyl(3-oxobutanoyl)amino]propyl]-2-[bis(2,2,6,6-tetramethylpiperidin-4-yl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[3-[benzyl(3-oxobutanoyl)amino]propyl]-2-[bis(2,2,6,6-tetramethylpiperidin-4-yl)methyl]propanedioic acid
PubChem CID54043733
Molecular FormulaC36H57N3O6
Molecular Weight627.87 g/mol
Exact Mass627.42
IUPAC Name2-[3-[benzyl(3-oxobutanoyl)amino]propyl]-2-[bis(2,2,6,6-tetramethylpiperidin-4-yl)methyl]propanedioic acid
SMILESCC(=O)CC(=O)N(CCCC(C(=O)O)(C(=O)O)C(C1CC(C)(C)NC(C)(C)C1)C1CC(C)(C)NC(C)(C)C1)Cc1ccccc1
InChIInChI=1S/C36H57N3O6/c1-24(40)18-28(41)39(23-25-14-11-10-12-15-25)17-13-16-36(30(42)43,31(44)45)29(26-19-32(2,3)37-33(4,5)20-26)27-21-34(6,7)38-35(8,9)22-27/h10-12,14-15,26-27,29,37-38H,13,16-23H2,1-9H3,(H,42,43)(H,44,45)
InChIKeyLOCYNONNVDQTJS-UHFFFAOYSA-N
XLogP5.66
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.87
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[benzyl(3-oxobutanoyl)amino]propyl]-2-[bis(2,2,6,6-tetramethylpiperidin-4-yl)methyl]propanedioic acid?
The IUPAC name of 2-[3-[benzyl(3-oxobutanoyl)amino]propyl]-2-[bis(2,2,6,6-tetramethylpiperidin-4-yl)methyl]propanedioic acid (CID 54043733) is 2-[3-[benzyl(3-oxobutanoyl)amino]propyl]-2-[bis(2,2,6,6-tetramethylpiperidin-4-yl)methyl]propanedioic acid.
What is the SMILES notation for 2-[3-[benzyl(3-oxobutanoyl)amino]propyl]-2-[bis(2,2,6,6-tetramethylpiperidin-4-yl)methyl]propanedioic acid?
The canonical SMILES for 2-[3-[benzyl(3-oxobutanoyl)amino]propyl]-2-[bis(2,2,6,6-tetramethylpiperidin-4-yl)methyl]propanedioic acid is CC(=O)CC(=O)N(CCCC(C(=O)O)(C(=O)O)C(C1CC(C)(C)NC(C)(C)C1)C1CC(C)(C)NC(C)(C)C1)Cc1ccccc1.
What is the InChIKey of 2-[3-[benzyl(3-oxobutanoyl)amino]propyl]-2-[bis(2,2,6,6-tetramethylpiperidin-4-yl)methyl]propanedioic acid?
The InChIKey is LOCYNONNVDQTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57N3O6/c1-24(40)18-28(41)39(23-25-14-11-10-12-15-25)17-13-16-36(30(42)43,31(44)45)29(26-19-32(2,3)37-33(4,5)20-26)27-21-34(6,7)38-35(8,9)22-27/h10-12,14-15,26-27,29,37-38H,13,16-23H2,1-9H3,(H,42,43)(H,44,45).
What are the key properties of 2-[3-[benzyl(3-oxobutanoyl)amino]propyl]-2-[bis(2,2,6,6-tetramethylpiperidin-4-yl)methyl]propanedioic acid?
2-[3-[benzyl(3-oxobutanoyl)amino]propyl]-2-[bis(2,2,6,6-tetramethylpiperidin-4-yl)methyl]propanedioic acid has a molecular weight of 627.87 g/mol, XLogP of 5.66, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(3-oxobutanoyl)amino]propyl]-2-[bis(2,2,6,6-tetramethylpiperidin-4-yl)methyl]propanedioic acid is sourced from PubChem (CID 54043733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).