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

C56H83N7O6S — CID 18731305

IUPACN-[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
SMILESCCCCCCCCCCCCC(Oc1ccc(C)cc1)C(=O)Nc1cc(NC(=O)C(CCCCCCCCCCCC)Oc2ccc(NS(C)(=O)=O)cc2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C56H83N7O6S/c1-8-10-12-14-16-18-20-22-24-26-28-49(68-47-34-30-42(3)31-35-47)54(64)57-45-38-43(53-59-52-41-51(56(4,5)6)60-63(52)61-53)39-46(40-45)58-55(65)50(29-27-25-23-21-19-17-15-13-11-9-2)69-48-36-32-44(33-37-48)62-70(7,66)67/h30-41,49-50,60,62H,8-29H2,1-7H3,(H,57,64)(H,58,65)
InChIKeyXVSCOXPXLCKTBF-UHFFFAOYSA-N
MW982.39 g/mol
LogP14.10
Rot. Bonds33

About 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

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 (PubChem CID 18731305) has the molecular formula C56H83N7O6S and a molecular weight of 982.39 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-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-(4-methylphenoxy)tetradecanamide.

Molecular Properties

Compound NameN-[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
PubChem CID18731305
Molecular FormulaC56H83N7O6S
Molecular Weight982.39 g/mol
Exact Mass981.61
IUPAC NameN-[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
SMILESCCCCCCCCCCCCC(Oc1ccc(C)cc1)C(=O)Nc1cc(NC(=O)C(CCCCCCCCCCCC)Oc2ccc(NS(C)(=O)=O)cc2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C56H83N7O6S/c1-8-10-12-14-16-18-20-22-24-26-28-49(68-47-34-30-42(3)31-35-47)54(64)57-45-38-43(53-59-52-41-51(56(4,5)6)60-63(52)61-53)39-46(40-45)58-55(65)50(29-27-25-23-21-19-17-15-13-11-9-2)69-48-36-32-44(33-37-48)62-70(7,66)67/h30-41,49-50,60,62H,8-29H2,1-7H3,(H,57,64)(H,58,65)
InChIKeyXVSCOXPXLCKTBF-UHFFFAOYSA-N
XLogP14.10
TPSA168.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.39
LogP ≤ 514.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-(4-methylphenoxy)tetradecanamide?
The IUPAC name of 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) is 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.
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-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-(4-methylphenoxy)tetradecanamide?
The canonical SMILES for 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 is CCCCCCCCCCCCC(Oc1ccc(C)cc1)C(=O)Nc1cc(NC(=O)C(CCCCCCCCCCCC)Oc2ccc(NS(C)(=O)=O)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-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-(4-methylphenoxy)tetradecanamide?
The InChIKey is XVSCOXPXLCKTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H83N7O6S/c1-8-10-12-14-16-18-20-22-24-26-28-49(68-47-34-30-42(3)31-35-47)54(64)57-45-38-43(53-59-52-41-51(56(4,5)6)60-63(52)61-53)39-46(40-45)58-55(65)50(29-27-25-23-21-19-17-15-13-11-9-2)69-48-36-32-44(33-37-48)62-70(7,66)67/h30-41,49-50,60,62H,8-29H2,1-7H3,(H,57,64)(H,58,65).
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-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-(4-methylphenoxy)tetradecanamide?
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 has a molecular weight of 982.39 g/mol, XLogP of 14.10, 33 rotatable bonds, 4 hydrogen bond donors, and 9 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-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-(4-methylphenoxy)tetradecanamide is sourced from PubChem (CID 18731305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).