1-O-[3-methyl-3-(2-methylbutan-2-ylamino)butyl] 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate

C45H82N4O8 — CID 123432881

IUPAC1-O-[3-methyl-3-(2-methylbutan-2-ylamino)butyl] 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate
SMILESCCC(C)(C)NC(C)(C)CCOC(=O)CC(C(=O)OC1CC(C)(C)NC(C)(C)C1)C(CC(=O)OC1CC(C)(C)NC(C)(C)C1)C(=O)OC1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C45H82N4O8/c1-18-38(2,3)46-39(4,5)19-20-54-34(50)21-32(36(52)56-30-25-42(10,11)48-43(12,13)26-30)33(37(53)57-31-27-44(14,15)49-45(16,17)28-31)22-35(51)55-29-23-40(6,7)47-41(8,9)24-29/h29-33,46-49H,18-28H2,1-17H3
InChIKeyWZVJONOFSYGAAF-UHFFFAOYSA-N
MW807.17 g/mol
LogP7.05
Rot. Bonds16

About 1-O-[3-methyl-3-(2-methylbutan-2-ylamino)butyl] 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate

1-O-[3-methyl-3-(2-methylbutan-2-ylamino)butyl] 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate (PubChem CID 123432881) has the molecular formula C45H82N4O8 and a molecular weight of 807.17 g/mol. Its IUPAC name is 1-O-[3-methyl-3-(2-methylbutan-2-ylamino)butyl] 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Name1-O-[3-methyl-3-(2-methylbutan-2-ylamino)butyl] 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate
PubChem CID123432881
Molecular FormulaC45H82N4O8
Molecular Weight807.17 g/mol
Exact Mass806.61
IUPAC Name1-O-[3-methyl-3-(2-methylbutan-2-ylamino)butyl] 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate
SMILESCCC(C)(C)NC(C)(C)CCOC(=O)CC(C(=O)OC1CC(C)(C)NC(C)(C)C1)C(CC(=O)OC1CC(C)(C)NC(C)(C)C1)C(=O)OC1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C45H82N4O8/c1-18-38(2,3)46-39(4,5)19-20-54-34(50)21-32(36(52)56-30-25-42(10,11)48-43(12,13)26-30)33(37(53)57-31-27-44(14,15)49-45(16,17)28-31)22-35(51)55-29-23-40(6,7)47-41(8,9)24-29/h29-33,46-49H,18-28H2,1-17H3
InChIKeyWZVJONOFSYGAAF-UHFFFAOYSA-N
XLogP7.05
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.17
LogP ≤ 57.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-[3-methyl-3-(2-methylbutan-2-ylamino)butyl] 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[3-methyl-3-(2-methylbutan-2-ylamino)butyl] 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate?
The IUPAC name of 1-O-[3-methyl-3-(2-methylbutan-2-ylamino)butyl] 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate (CID 123432881) is 1-O-[3-methyl-3-(2-methylbutan-2-ylamino)butyl] 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate.
What is the SMILES notation for 1-O-[3-methyl-3-(2-methylbutan-2-ylamino)butyl] 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate?
The canonical SMILES for 1-O-[3-methyl-3-(2-methylbutan-2-ylamino)butyl] 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate is CCC(C)(C)NC(C)(C)CCOC(=O)CC(C(=O)OC1CC(C)(C)NC(C)(C)C1)C(CC(=O)OC1CC(C)(C)NC(C)(C)C1)C(=O)OC1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 1-O-[3-methyl-3-(2-methylbutan-2-ylamino)butyl] 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate?
The InChIKey is WZVJONOFSYGAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H82N4O8/c1-18-38(2,3)46-39(4,5)19-20-54-34(50)21-32(36(52)56-30-25-42(10,11)48-43(12,13)26-30)33(37(53)57-31-27-44(14,15)49-45(16,17)28-31)22-35(51)55-29-23-40(6,7)47-41(8,9)24-29/h29-33,46-49H,18-28H2,1-17H3.
What are the key properties of 1-O-[3-methyl-3-(2-methylbutan-2-ylamino)butyl] 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate?
1-O-[3-methyl-3-(2-methylbutan-2-ylamino)butyl] 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate has a molecular weight of 807.17 g/mol, XLogP of 7.05, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-methyl-3-(2-methylbutan-2-ylamino)butyl] 2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 123432881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).