[4-[1-[3-[2-(4-acetyloxy-3-tert-butylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxy-2-tert-butylphenyl] acetate

C66H98N6O8 — CID 20707504

IUPAC[4-[1-[3-[2-(4-acetyloxy-3-tert-butylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxy-2-tert-butylphenyl] acetate
SMILESCCCCCCCCCCCCC(Oc1ccc(OC(C)=O)c(C(C)(C)C)c1)C(=O)Nc1cc(NC(=O)C(CCCCCCCCCCCC)Oc2ccc(OC(C)=O)c(C(C)(C)C)c2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C66H98N6O8/c1-14-16-18-20-22-24-26-28-30-32-34-57(79-51-36-38-55(77-46(3)73)53(43-51)64(5,6)7)62(75)67-49-40-48(61-69-60-45-59(66(11,12)13)70-72(60)71-61)41-50(42-49)68-63(76)58(35-33-31-29-27-25-23-21-19-17-15-2)80-52-37-39-56(78-47(4)74)54(44-52)65(8,9)10/h36-45,57-58,70H,14-35H2,1-13H3,(H,67,75)(H,68,76)
InChIKeyRIKSBJFHYPNWOA-UHFFFAOYSA-N
MW1103.54 g/mol
LogP16.86
Rot. Bonds33

About [4-[1-[3-[2-(4-acetyloxy-3-tert-butylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxy-2-tert-butylphenyl] acetate

[4-[1-[3-[2-(4-acetyloxy-3-tert-butylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxy-2-tert-butylphenyl] acetate (PubChem CID 20707504) has the molecular formula C66H98N6O8 and a molecular weight of 1103.54 g/mol. Its IUPAC name is [4-[1-[3-[2-(4-acetyloxy-3-tert-butylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxy-2-tert-butylphenyl] acetate.

Molecular Properties

Compound Name[4-[1-[3-[2-(4-acetyloxy-3-tert-butylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxy-2-tert-butylphenyl] acetate
PubChem CID20707504
Molecular FormulaC66H98N6O8
Molecular Weight1103.54 g/mol
Exact Mass1102.74
IUPAC Name[4-[1-[3-[2-(4-acetyloxy-3-tert-butylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxy-2-tert-butylphenyl] acetate
SMILESCCCCCCCCCCCCC(Oc1ccc(OC(C)=O)c(C(C)(C)C)c1)C(=O)Nc1cc(NC(=O)C(CCCCCCCCCCCC)Oc2ccc(OC(C)=O)c(C(C)(C)C)c2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C66H98N6O8/c1-14-16-18-20-22-24-26-28-30-32-34-57(79-51-36-38-55(77-46(3)73)53(43-51)64(5,6)7)62(75)67-49-40-48(61-69-60-45-59(66(11,12)13)70-72(60)71-61)41-50(42-49)68-63(76)58(35-33-31-29-27-25-23-21-19-17-15-2)80-52-37-39-56(78-47(4)74)54(44-52)65(8,9)10/h36-45,57-58,70H,14-35H2,1-13H3,(H,67,75)(H,68,76)
InChIKeyRIKSBJFHYPNWOA-UHFFFAOYSA-N
XLogP16.86
TPSA175.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.54
LogP ≤ 516.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[1-[3-[2-(4-acetyloxy-3-tert-butylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxy-2-tert-butylphenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[3-[2-(4-acetyloxy-3-tert-butylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxy-2-tert-butylphenyl] acetate?
The IUPAC name of [4-[1-[3-[2-(4-acetyloxy-3-tert-butylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxy-2-tert-butylphenyl] acetate (CID 20707504) is [4-[1-[3-[2-(4-acetyloxy-3-tert-butylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxy-2-tert-butylphenyl] acetate.
What is the SMILES notation for [4-[1-[3-[2-(4-acetyloxy-3-tert-butylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxy-2-tert-butylphenyl] acetate?
The canonical SMILES for [4-[1-[3-[2-(4-acetyloxy-3-tert-butylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxy-2-tert-butylphenyl] acetate is CCCCCCCCCCCCC(Oc1ccc(OC(C)=O)c(C(C)(C)C)c1)C(=O)Nc1cc(NC(=O)C(CCCCCCCCCCCC)Oc2ccc(OC(C)=O)c(C(C)(C)C)c2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1.
What is the InChIKey of [4-[1-[3-[2-(4-acetyloxy-3-tert-butylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxy-2-tert-butylphenyl] acetate?
The InChIKey is RIKSBJFHYPNWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H98N6O8/c1-14-16-18-20-22-24-26-28-30-32-34-57(79-51-36-38-55(77-46(3)73)53(43-51)64(5,6)7)62(75)67-49-40-48(61-69-60-45-59(66(11,12)13)70-72(60)71-61)41-50(42-49)68-63(76)58(35-33-31-29-27-25-23-21-19-17-15-2)80-52-37-39-56(78-47(4)74)54(44-52)65(8,9)10/h36-45,57-58,70H,14-35H2,1-13H3,(H,67,75)(H,68,76).
What are the key properties of [4-[1-[3-[2-(4-acetyloxy-3-tert-butylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxy-2-tert-butylphenyl] acetate?
[4-[1-[3-[2-(4-acetyloxy-3-tert-butylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxy-2-tert-butylphenyl] acetate has a molecular weight of 1103.54 g/mol, XLogP of 16.86, 33 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[3-[2-(4-acetyloxy-3-tert-butylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxy-2-tert-butylphenyl] acetate is sourced from PubChem (CID 20707504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).