[2-tert-butyl-4-[1-[3-[2-(3-tert-butyl-4-methylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate

C65H98N6O6 — CID 18731219

IUPAC[2-tert-butyl-4-[1-[3-[2-(3-tert-butyl-4-methylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate
SMILESCCCCCCCCCCCCC(Oc1ccc(C)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/C65H98N6O6/c1-14-16-18-20-22-24-26-28-30-32-34-56(76-51-37-36-46(3)53(43-51)63(5,6)7)61(73)66-49-40-48(60-68-59-45-58(65(11,12)13)69-71(59)70-60)41-50(42-49)67-62(74)57(35-33-31-29-27-25-23-21-19-17-15-2)77-52-38-39-55(75-47(4)72)54(44-52)64(8,9)10/h36-45,56-57,69H,14-35H2,1-13H3,(H,66,73)(H,67,74)
InChIKeyNILCXLCDZRKDNI-UHFFFAOYSA-N
MW1059.53 g/mol
LogP17.24
Rot. Bonds32

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

[2-tert-butyl-4-[1-[3-[2-(3-tert-butyl-4-methylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate (PubChem CID 18731219) has the molecular formula C65H98N6O6 and a molecular weight of 1059.53 g/mol. Its IUPAC name is [2-tert-butyl-4-[1-[3-[2-(3-tert-butyl-4-methylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate.

Molecular Properties

Compound Name[2-tert-butyl-4-[1-[3-[2-(3-tert-butyl-4-methylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate
PubChem CID18731219
Molecular FormulaC65H98N6O6
Molecular Weight1059.53 g/mol
Exact Mass1058.75
IUPAC Name[2-tert-butyl-4-[1-[3-[2-(3-tert-butyl-4-methylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate
SMILESCCCCCCCCCCCCC(Oc1ccc(C)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/C65H98N6O6/c1-14-16-18-20-22-24-26-28-30-32-34-56(76-51-37-36-46(3)53(43-51)63(5,6)7)61(73)66-49-40-48(60-68-59-45-58(65(11,12)13)69-71(59)70-60)41-50(42-49)67-62(74)57(35-33-31-29-27-25-23-21-19-17-15-2)77-52-38-39-55(75-47(4)72)54(44-52)64(8,9)10/h36-45,56-57,69H,14-35H2,1-13H3,(H,66,73)(H,67,74)
InChIKeyNILCXLCDZRKDNI-UHFFFAOYSA-N
XLogP17.24
TPSA148.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.53
LogP ≤ 517.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(3-(4-(2-(2,4-di-tert-amylphenoxy)octaneamido)phenyl)propyl)-1H-pyrazolo(1,5-b)(1,2,4)triazole
CID 13668717
7-bromo-6-methyl-2-(3-(4-(2-(2,4-di-tert-amylphenoxy)octaneamido)phenyl)propyl)-1H-pyrazolo(1,5-b)(1,2,4)triazole
CID 13725308
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
2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid
CID 18731181
2-(1,3-benzodioxol-5-yloxy)-N-[3-[2-(1,3-benzodioxol-5-yloxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]tetradecanamide
CID 18731197
2-butoxy-N-[3-[(2-butoxy-5-methylbenzoyl)amino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide
CID 18731198
3-[2-[[3-[[2-(2-carboxyethoxy)-5-methylbenzoyl]amino]-5-(3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl)phenyl]carbamoyl]-4-methylphenoxy]propanoic acid
CID 18731206
4-[4-cyclohexyl-2-[[2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propylamino]methyl]phenoxy]tetradecanoic acid
CID 18731224
N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-(4-methylphenoxy)tetradecanamide
CID 18731305
N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methoxyphenoxy)decanoylamino]phenyl]-2-(4-methylphenoxy)decanamide
CID 18731306
N-[3-(6-cyclohexyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide
CID 18731309
[2-tert-butyl-4-[1-[4-[3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate
CID 20559175

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-[1-[3-[2-(3-tert-butyl-4-methylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate?
The IUPAC name of [2-tert-butyl-4-[1-[3-[2-(3-tert-butyl-4-methylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate (CID 18731219) is [2-tert-butyl-4-[1-[3-[2-(3-tert-butyl-4-methylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate.
What is the SMILES notation for [2-tert-butyl-4-[1-[3-[2-(3-tert-butyl-4-methylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate?
The canonical SMILES for [2-tert-butyl-4-[1-[3-[2-(3-tert-butyl-4-methylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate is CCCCCCCCCCCCC(Oc1ccc(C)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 [2-tert-butyl-4-[1-[3-[2-(3-tert-butyl-4-methylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate?
The InChIKey is NILCXLCDZRKDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H98N6O6/c1-14-16-18-20-22-24-26-28-30-32-34-56(76-51-37-36-46(3)53(43-51)63(5,6)7)61(73)66-49-40-48(60-68-59-45-58(65(11,12)13)69-71(59)70-60)41-50(42-49)67-62(74)57(35-33-31-29-27-25-23-21-19-17-15-2)77-52-38-39-55(75-47(4)72)54(44-52)64(8,9)10/h36-45,56-57,69H,14-35H2,1-13H3,(H,66,73)(H,67,74).
What are the key properties of [2-tert-butyl-4-[1-[3-[2-(3-tert-butyl-4-methylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate?
[2-tert-butyl-4-[1-[3-[2-(3-tert-butyl-4-methylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate has a molecular weight of 1059.53 g/mol, XLogP of 17.24, 32 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-[1-[3-[2-(3-tert-butyl-4-methylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate is sourced from PubChem (CID 18731219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).