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

C48H66N6O5 — CID 18731306

IUPACN-[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
SMILESCCCCCCCCC(Oc1ccc(C)cc1)C(=O)Nc1cc(NC(=O)C(CCCCCCCC)Oc2ccc(OC)cc2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C48H66N6O5/c1-8-10-12-14-16-18-20-41(58-39-24-22-34(3)23-25-39)46(55)49-36-30-35(45-51-44-33-43(48(4,5)6)52-54(44)53-45)31-37(32-36)50-47(56)42(21-19-17-15-13-11-9-2)59-40-28-26-38(57-7)27-29-40/h22-33,41-42,52H,8-21H2,1-7H3,(H,49,55)(H,50,56)
InChIKeyIINAMUQYVLDMMG-UHFFFAOYSA-N
MW807.09 g/mol
LogP11.61
Rot. Bonds24

About 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

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 (PubChem CID 18731306) has the molecular formula C48H66N6O5 and a molecular weight of 807.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID18731306
Molecular FormulaC48H66N6O5
Molecular Weight807.09 g/mol
Exact Mass806.51
IUPAC NameN-[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
SMILESCCCCCCCCC(Oc1ccc(C)cc1)C(=O)Nc1cc(NC(=O)C(CCCCCCCC)Oc2ccc(OC)cc2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C48H66N6O5/c1-8-10-12-14-16-18-20-41(58-39-24-22-34(3)23-25-39)46(55)49-36-30-35(45-51-44-33-43(48(4,5)6)52-54(44)53-45)31-37(32-36)50-47(56)42(21-19-17-15-13-11-9-2)59-40-28-26-38(57-7)27-29-40/h22-33,41-42,52H,8-21H2,1-7H3,(H,49,55)(H,50,56)
InChIKeyIINAMUQYVLDMMG-UHFFFAOYSA-N
XLogP11.61
TPSA131.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.09
LogP ≤ 511.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC(Oc1ccc(C)cc1)C(=O)Nc1cc(NC(=O)C(CCCCCCCC)Oc2ccc(OC)cc2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1.
What is the InChIKey of 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?
The InChIKey is IINAMUQYVLDMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N6O5/c1-8-10-12-14-16-18-20-41(58-39-24-22-34(3)23-25-39)46(55)49-36-30-35(45-51-44-33-43(48(4,5)6)52-54(44)53-45)31-37(32-36)50-47(56)42(21-19-17-15-13-11-9-2)59-40-28-26-38(57-7)27-29-40/h22-33,41-42,52H,8-21H2,1-7H3,(H,49,55)(H,50,56).
What are the key properties of 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?
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 has a molecular weight of 807.09 g/mol, XLogP of 11.61, 24 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18731306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).