N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[1-[4-(methanesulfonamido)phenoxy]tridecoxymethylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide

C56H86N8O8S2 — CID 20731407

IUPACN-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[1-[4-(methanesulfonamido)phenoxy]tridecoxymethylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide
SMILESCCCCCCCCCCCCC(OCNc1cc(NC(=O)C(CCCCCCCCCCCC)Oc2ccc(NS(C)(=O)=O)cc2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1)Oc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C56H86N8O8S2/c1-8-10-12-14-16-18-20-22-24-26-28-50(71-48-34-30-44(31-35-48)62-73(6,66)67)55(65)58-47-39-43(54-59-52-41-51(56(3,4)5)60-64(52)61-54)38-46(40-47)57-42-70-53(29-27-25-23-21-19-17-15-13-11-9-2)72-49-36-32-45(33-37-49)63-74(7,68)69/h30-41,50,53,57,60,62-63H,8-29,42H2,1-7H3,(H,58,65)
InChIKeyCTRJIDFHBQLNTN-UHFFFAOYSA-N
MW1063.49 g/mol
LogP13.56
Rot. Bonds37

About N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[1-[4-(methanesulfonamido)phenoxy]tridecoxymethylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide

N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[1-[4-(methanesulfonamido)phenoxy]tridecoxymethylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide (PubChem CID 20731407) has the molecular formula C56H86N8O8S2 and a molecular weight of 1063.49 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[1-[4-(methanesulfonamido)phenoxy]tridecoxymethylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide.

Molecular Properties

Compound NameN-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[1-[4-(methanesulfonamido)phenoxy]tridecoxymethylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide
PubChem CID20731407
Molecular FormulaC56H86N8O8S2
Molecular Weight1063.49 g/mol
Exact Mass1062.60
IUPAC NameN-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[1-[4-(methanesulfonamido)phenoxy]tridecoxymethylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide
SMILESCCCCCCCCCCCCC(OCNc1cc(NC(=O)C(CCCCCCCCCCCC)Oc2ccc(NS(C)(=O)=O)cc2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1)Oc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C56H86N8O8S2/c1-8-10-12-14-16-18-20-22-24-26-28-50(71-48-34-30-44(31-35-48)62-73(6,66)67)55(65)58-47-39-43(54-59-52-41-51(56(3,4)5)60-64(52)61-54)38-46(40-47)57-42-70-53(29-27-25-23-21-19-17-15-13-11-9-2)72-49-36-32-45(33-37-49)63-74(7,68)69/h30-41,50,53,57,60,62-63H,8-29,42H2,1-7H3,(H,58,65)
InChIKeyCTRJIDFHBQLNTN-UHFFFAOYSA-N
XLogP13.56
TPSA207.14 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds37
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.49
LogP ≤ 513.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[1-[4-(methanesulfonamido)phenoxy]tridecoxymethylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide?
The IUPAC name of N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[1-[4-(methanesulfonamido)phenoxy]tridecoxymethylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide (CID 20731407) is N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[1-[4-(methanesulfonamido)phenoxy]tridecoxymethylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide.
What is the SMILES notation for N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[1-[4-(methanesulfonamido)phenoxy]tridecoxymethylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide?
The canonical SMILES for N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[1-[4-(methanesulfonamido)phenoxy]tridecoxymethylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide is CCCCCCCCCCCCC(OCNc1cc(NC(=O)C(CCCCCCCCCCCC)Oc2ccc(NS(C)(=O)=O)cc2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1)Oc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[1-[4-(methanesulfonamido)phenoxy]tridecoxymethylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide?
The InChIKey is CTRJIDFHBQLNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H86N8O8S2/c1-8-10-12-14-16-18-20-22-24-26-28-50(71-48-34-30-44(31-35-48)62-73(6,66)67)55(65)58-47-39-43(54-59-52-41-51(56(3,4)5)60-64(52)61-54)38-46(40-47)57-42-70-53(29-27-25-23-21-19-17-15-13-11-9-2)72-49-36-32-45(33-37-49)63-74(7,68)69/h30-41,50,53,57,60,62-63H,8-29,42H2,1-7H3,(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-[1-[4-(methanesulfonamido)phenoxy]tridecoxymethylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide?
N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[1-[4-(methanesulfonamido)phenoxy]tridecoxymethylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide has a molecular weight of 1063.49 g/mol, XLogP of 13.56, 37 rotatable bonds, 5 hydrogen bond donors, and 12 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-[1-[4-(methanesulfonamido)phenoxy]tridecoxymethylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide is sourced from PubChem (CID 20731407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).