2-[4-tert-butyl-2-[3-[[5-tert-butyl-2-(1-carboxyundecoxy)phenoxy]sulfinylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]sulfinamoyloxyphenoxy]dodecanoic acid

C58H86N6O10S2 — CID 18731180

IUPAC2-[4-tert-butyl-2-[3-[[5-tert-butyl-2-(1-carboxyundecoxy)phenoxy]sulfinylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]sulfinamoyloxyphenoxy]dodecanoic acid
SMILESCCCCCCCCCCC(Oc1ccc(C(C)(C)C)cc1OS(=O)Nc1cc(NS(=O)Oc2cc(C(C)(C)C)ccc2OC(CCCCCCCCCC)C(=O)O)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1)C(=O)O
InChIInChI=1S/C58H86N6O10S2/c1-12-14-16-18-20-22-24-26-28-47(54(65)66)71-45-32-30-41(56(3,4)5)36-49(45)73-75(69)62-43-34-40(53-59-52-39-51(58(9,10)11)60-64(52)61-53)35-44(38-43)63-76(70)74-50-37-42(57(6,7)8)31-33-46(50)72-48(55(67)68)29-27-25-23-21-19-17-15-13-2/h30-39,47-48,60,62-63H,12-29H2,1-11H3,(H,65,66)(H,67,68)
InChIKeyNLXIBUHYGDSVLI-UHFFFAOYSA-N
MW1091.49 g/mol
LogP14.48
Rot. Bonds33

About 2-[4-tert-butyl-2-[3-[[5-tert-butyl-2-(1-carboxyundecoxy)phenoxy]sulfinylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]sulfinamoyloxyphenoxy]dodecanoic acid

2-[4-tert-butyl-2-[3-[[5-tert-butyl-2-(1-carboxyundecoxy)phenoxy]sulfinylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]sulfinamoyloxyphenoxy]dodecanoic acid (PubChem CID 18731180) has the molecular formula C58H86N6O10S2 and a molecular weight of 1091.49 g/mol. Its IUPAC name is 2-[4-tert-butyl-2-[3-[[5-tert-butyl-2-(1-carboxyundecoxy)phenoxy]sulfinylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]sulfinamoyloxyphenoxy]dodecanoic acid.

Molecular Properties

Compound Name2-[4-tert-butyl-2-[3-[[5-tert-butyl-2-(1-carboxyundecoxy)phenoxy]sulfinylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]sulfinamoyloxyphenoxy]dodecanoic acid
PubChem CID18731180
Molecular FormulaC58H86N6O10S2
Molecular Weight1091.49 g/mol
Exact Mass1090.58
IUPAC Name2-[4-tert-butyl-2-[3-[[5-tert-butyl-2-(1-carboxyundecoxy)phenoxy]sulfinylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]sulfinamoyloxyphenoxy]dodecanoic acid
SMILESCCCCCCCCCCC(Oc1ccc(C(C)(C)C)cc1OS(=O)Nc1cc(NS(=O)Oc2cc(C(C)(C)C)ccc2OC(CCCCCCCCCC)C(=O)O)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1)C(=O)O
InChIInChI=1S/C58H86N6O10S2/c1-12-14-16-18-20-22-24-26-28-47(54(65)66)71-45-32-30-41(56(3,4)5)36-49(45)73-75(69)62-43-34-40(53-59-52-39-51(58(9,10)11)60-64(52)61-53)35-44(38-43)63-76(70)74-50-37-42(57(6,7)8)31-33-46(50)72-48(55(67)68)29-27-25-23-21-19-17-15-13-2/h30-39,47-48,60,62-63H,12-29H2,1-11H3,(H,65,66)(H,67,68)
InChIKeyNLXIBUHYGDSVLI-UHFFFAOYSA-N
XLogP14.48
TPSA215.70 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.49
LogP ≤ 514.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4-tert-butyl-2-[3-[[5-tert-butyl-2-(1-carboxyundecoxy)phenoxy]sulfinylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]sulfinamoyloxyphenoxy]dodecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-2-[3-[[5-tert-butyl-2-(1-carboxyundecoxy)phenoxy]sulfinylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]sulfinamoyloxyphenoxy]dodecanoic acid?
The IUPAC name of 2-[4-tert-butyl-2-[3-[[5-tert-butyl-2-(1-carboxyundecoxy)phenoxy]sulfinylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]sulfinamoyloxyphenoxy]dodecanoic acid (CID 18731180) is 2-[4-tert-butyl-2-[3-[[5-tert-butyl-2-(1-carboxyundecoxy)phenoxy]sulfinylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]sulfinamoyloxyphenoxy]dodecanoic acid.
What is the SMILES notation for 2-[4-tert-butyl-2-[3-[[5-tert-butyl-2-(1-carboxyundecoxy)phenoxy]sulfinylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]sulfinamoyloxyphenoxy]dodecanoic acid?
The canonical SMILES for 2-[4-tert-butyl-2-[3-[[5-tert-butyl-2-(1-carboxyundecoxy)phenoxy]sulfinylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]sulfinamoyloxyphenoxy]dodecanoic acid is CCCCCCCCCCC(Oc1ccc(C(C)(C)C)cc1OS(=O)Nc1cc(NS(=O)Oc2cc(C(C)(C)C)ccc2OC(CCCCCCCCCC)C(=O)O)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1)C(=O)O.
What is the InChIKey of 2-[4-tert-butyl-2-[3-[[5-tert-butyl-2-(1-carboxyundecoxy)phenoxy]sulfinylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]sulfinamoyloxyphenoxy]dodecanoic acid?
The InChIKey is NLXIBUHYGDSVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H86N6O10S2/c1-12-14-16-18-20-22-24-26-28-47(54(65)66)71-45-32-30-41(56(3,4)5)36-49(45)73-75(69)62-43-34-40(53-59-52-39-51(58(9,10)11)60-64(52)61-53)35-44(38-43)63-76(70)74-50-37-42(57(6,7)8)31-33-46(50)72-48(55(67)68)29-27-25-23-21-19-17-15-13-2/h30-39,47-48,60,62-63H,12-29H2,1-11H3,(H,65,66)(H,67,68).
What are the key properties of 2-[4-tert-butyl-2-[3-[[5-tert-butyl-2-(1-carboxyundecoxy)phenoxy]sulfinylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]sulfinamoyloxyphenoxy]dodecanoic acid?
2-[4-tert-butyl-2-[3-[[5-tert-butyl-2-(1-carboxyundecoxy)phenoxy]sulfinylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]sulfinamoyloxyphenoxy]dodecanoic acid has a molecular weight of 1091.49 g/mol, XLogP of 14.48, 33 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-2-[3-[[5-tert-butyl-2-(1-carboxyundecoxy)phenoxy]sulfinylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]sulfinamoyloxyphenoxy]dodecanoic acid is sourced from PubChem (CID 18731180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).