2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide

C50H70N6O6 — CID 20707474

IUPAC2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
SMILESCCCCCCC(Oc1ccc(O)c(C(C)(C)C)c1)C(=O)Nc1cc(NC(=O)C(CCCCCC)Oc2ccc(O)c(C(C)(C)C)c2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C50H70N6O6/c1-12-14-16-18-20-41(61-35-22-24-39(57)37(29-35)48(3,4)5)46(59)51-33-26-32(45-53-44-31-43(50(9,10)11)54-56(44)55-45)27-34(28-33)52-47(60)42(21-19-17-15-13-2)62-36-23-25-40(58)38(30-36)49(6,7)8/h22-31,41-42,54,57-58H,12-21H2,1-11H3,(H,51,59)(H,52,60)
InChIKeyAWCHNGJVXVQDNX-UHFFFAOYSA-N
MW851.15 g/mol
LogP11.74
Rot. Bonds19

About 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide

2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide (PubChem CID 20707474) has the molecular formula C50H70N6O6 and a molecular weight of 851.15 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide.

Molecular Properties

Compound Name2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
PubChem CID20707474
Molecular FormulaC50H70N6O6
Molecular Weight851.15 g/mol
Exact Mass850.54
IUPAC Name2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
SMILESCCCCCCC(Oc1ccc(O)c(C(C)(C)C)c1)C(=O)Nc1cc(NC(=O)C(CCCCCC)Oc2ccc(O)c(C(C)(C)C)c2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C50H70N6O6/c1-12-14-16-18-20-41(61-35-22-24-39(57)37(29-35)48(3,4)5)46(59)51-33-26-32(45-53-44-31-43(50(9,10)11)54-56(44)55-45)27-34(28-33)52-47(60)42(21-19-17-15-13-2)62-36-23-25-40(58)38(30-36)49(6,7)8/h22-31,41-42,54,57-58H,12-21H2,1-11H3,(H,51,59)(H,52,60)
InChIKeyAWCHNGJVXVQDNX-UHFFFAOYSA-N
XLogP11.74
TPSA163.10 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.15
LogP ≤ 511.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide?
The IUPAC name of 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide (CID 20707474) is 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide.
What is the SMILES notation for 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide?
The canonical SMILES for 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide is CCCCCCC(Oc1ccc(O)c(C(C)(C)C)c1)C(=O)Nc1cc(NC(=O)C(CCCCCC)Oc2ccc(O)c(C(C)(C)C)c2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1.
What is the InChIKey of 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide?
The InChIKey is AWCHNGJVXVQDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H70N6O6/c1-12-14-16-18-20-41(61-35-22-24-39(57)37(29-35)48(3,4)5)46(59)51-33-26-32(45-53-44-31-43(50(9,10)11)54-56(44)55-45)27-34(28-33)52-47(60)42(21-19-17-15-13-2)62-36-23-25-40(58)38(30-36)49(6,7)8/h22-31,41-42,54,57-58H,12-21H2,1-11H3,(H,51,59)(H,52,60).
What are the key properties of 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide?
2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide has a molecular weight of 851.15 g/mol, XLogP of 11.74, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide is sourced from PubChem (CID 20707474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).