2-(2,2,6,6-tetramethylpiperidin-4-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid

C25H47N3O4 — CID 22725764

IUPAC2-(2,2,6,6-tetramethylpiperidin-4-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid
SMILESCC1(C)CC(OC(=O)NCCCCC(C(=O)O)C2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1
InChIInChI=1S/C25H47N3O4/c1-22(2)13-17(14-23(3,4)27-22)19(20(29)30)11-9-10-12-26-21(31)32-18-15-24(5,6)28-25(7,8)16-18/h17-19,27-28H,9-16H2,1-8H3,(H,26,31)(H,29,30)
InChIKeyITDVLPIZPBYSAI-UHFFFAOYSA-N
MW453.67 g/mol
LogP4.45
Rot. Bonds8

About 2-(2,2,6,6-tetramethylpiperidin-4-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid

2-(2,2,6,6-tetramethylpiperidin-4-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid (PubChem CID 22725764) has the molecular formula C25H47N3O4 and a molecular weight of 453.67 g/mol. Its IUPAC name is 2-(2,2,6,6-tetramethylpiperidin-4-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name2-(2,2,6,6-tetramethylpiperidin-4-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid
PubChem CID22725764
Molecular FormulaC25H47N3O4
Molecular Weight453.67 g/mol
Exact Mass453.36
IUPAC Name2-(2,2,6,6-tetramethylpiperidin-4-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid
SMILESCC1(C)CC(OC(=O)NCCCCC(C(=O)O)C2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1
InChIInChI=1S/C25H47N3O4/c1-22(2)13-17(14-23(3,4)27-22)19(20(29)30)11-9-10-12-26-21(31)32-18-15-24(5,6)28-25(7,8)16-18/h17-19,27-28H,9-16H2,1-8H3,(H,26,31)(H,29,30)
InChIKeyITDVLPIZPBYSAI-UHFFFAOYSA-N
XLogP4.45
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.67
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,6,6-tetramethylpiperidin-4-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of 2-(2,2,6,6-tetramethylpiperidin-4-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid (CID 22725764) is 2-(2,2,6,6-tetramethylpiperidin-4-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for 2-(2,2,6,6-tetramethylpiperidin-4-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for 2-(2,2,6,6-tetramethylpiperidin-4-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid is CC1(C)CC(OC(=O)NCCCCC(C(=O)O)C2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1.
What is the InChIKey of 2-(2,2,6,6-tetramethylpiperidin-4-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is ITDVLPIZPBYSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N3O4/c1-22(2)13-17(14-23(3,4)27-22)19(20(29)30)11-9-10-12-26-21(31)32-18-15-24(5,6)28-25(7,8)16-18/h17-19,27-28H,9-16H2,1-8H3,(H,26,31)(H,29,30).
What are the key properties of 2-(2,2,6,6-tetramethylpiperidin-4-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid?
2-(2,2,6,6-tetramethylpiperidin-4-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 453.67 g/mol, XLogP of 4.45, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,6,6-tetramethylpiperidin-4-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 22725764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).