N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-[2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]octanoylamino]phenyl]-2-(2,4-dimethylphenoxy)octanamide

C50H70N6O4 — CID 54259222

IUPACN-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-[2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]octanoylamino]phenyl]-2-(2,4-dimethylphenoxy)octanamide
SMILESCCCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1cc(NC(=O)C(CCCCCC)Oc2ccc(C(C)(C)CC)cc2C)cc(-c2nnc3cc(C(C)(C)C)[nH]n23)c1
InChIInChI=1S/C50H70N6O4/c1-12-15-17-19-21-42(59-40-25-23-33(4)27-34(40)5)47(57)51-38-29-36(46-54-53-45-32-44(49(7,8)9)55-56(45)46)30-39(31-38)52-48(58)43(22-20-18-16-13-2)60-41-26-24-37(28-35(41)6)50(10,11)14-3/h23-32,42-43,55H,12-22H2,1-11H3,(H,51,57)(H,52,58)
InChIKeyKWARKSIGANWSDF-UHFFFAOYSA-N
MW819.15 g/mol
LogP12.35
Rot. Bonds21

About N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-[2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]octanoylamino]phenyl]-2-(2,4-dimethylphenoxy)octanamide

N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-[2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]octanoylamino]phenyl]-2-(2,4-dimethylphenoxy)octanamide (PubChem CID 54259222) has the molecular formula C50H70N6O4 and a molecular weight of 819.15 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-[2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]octanoylamino]phenyl]-2-(2,4-dimethylphenoxy)octanamide.

Molecular Properties

Compound NameN-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-[2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]octanoylamino]phenyl]-2-(2,4-dimethylphenoxy)octanamide
PubChem CID54259222
Molecular FormulaC50H70N6O4
Molecular Weight819.15 g/mol
Exact Mass818.55
IUPAC NameN-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-[2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]octanoylamino]phenyl]-2-(2,4-dimethylphenoxy)octanamide
SMILESCCCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1cc(NC(=O)C(CCCCCC)Oc2ccc(C(C)(C)CC)cc2C)cc(-c2nnc3cc(C(C)(C)C)[nH]n23)c1
InChIInChI=1S/C50H70N6O4/c1-12-15-17-19-21-42(59-40-25-23-33(4)27-34(40)5)47(57)51-38-29-36(46-54-53-45-32-44(49(7,8)9)55-56(45)46)30-39(31-38)52-48(58)43(22-20-18-16-13-2)60-41-26-24-37(28-35(41)6)50(10,11)14-3/h23-32,42-43,55H,12-22H2,1-11H3,(H,51,57)(H,52,58)
InChIKeyKWARKSIGANWSDF-UHFFFAOYSA-N
XLogP12.35
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.15
LogP ≤ 512.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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[5,1-c][1,2,4]triazol-3-yl)-5-[2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]octanoylamino]phenyl]-2-(2,4-dimethylphenoxy)octanamide?
The IUPAC name of N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-[2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]octanoylamino]phenyl]-2-(2,4-dimethylphenoxy)octanamide (CID 54259222) is N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-[2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]octanoylamino]phenyl]-2-(2,4-dimethylphenoxy)octanamide.
What is the SMILES notation for N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-[2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]octanoylamino]phenyl]-2-(2,4-dimethylphenoxy)octanamide?
The canonical SMILES for N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-[2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]octanoylamino]phenyl]-2-(2,4-dimethylphenoxy)octanamide is CCCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1cc(NC(=O)C(CCCCCC)Oc2ccc(C(C)(C)CC)cc2C)cc(-c2nnc3cc(C(C)(C)C)[nH]n23)c1.
What is the InChIKey of N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-[2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]octanoylamino]phenyl]-2-(2,4-dimethylphenoxy)octanamide?
The InChIKey is KWARKSIGANWSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H70N6O4/c1-12-15-17-19-21-42(59-40-25-23-33(4)27-34(40)5)47(57)51-38-29-36(46-54-53-45-32-44(49(7,8)9)55-56(45)46)30-39(31-38)52-48(58)43(22-20-18-16-13-2)60-41-26-24-37(28-35(41)6)50(10,11)14-3/h23-32,42-43,55H,12-22H2,1-11H3,(H,51,57)(H,52,58).
What are the key properties of N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-[2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]octanoylamino]phenyl]-2-(2,4-dimethylphenoxy)octanamide?
N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-[2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]octanoylamino]phenyl]-2-(2,4-dimethylphenoxy)octanamide has a molecular weight of 819.15 g/mol, XLogP of 12.35, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-[2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]octanoylamino]phenyl]-2-(2,4-dimethylphenoxy)octanamide is sourced from PubChem (CID 54259222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).