[3-[[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate

C57H72Cl3N5O6S — CID 54148963

IUPAC[3-[[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate
SMILESCCCCCCCCCCCCNC(=O)c1cccc(Sc2c(NC(=O)c3cccc(NC(=O)COc4ccc(C(C)(C)CC)cc4C(C)(C)CC)c3)nn(-c3c(Cl)cc(Cl)cc3Cl)c2OC(=O)CCC)c1
InChIInChI=1S/C57H72Cl3N5O6S/c1-9-13-14-15-16-17-18-19-20-21-31-61-53(68)39-26-23-28-43(33-39)72-51-52(64-65(55(51)71-49(67)24-10-2)50-45(59)35-41(58)36-46(50)60)63-54(69)38-25-22-27-42(32-38)62-48(66)37-70-47-30-29-40(56(5,6)11-3)34-44(47)57(7,8)12-4/h22-23,25-30,32-36H,9-21,24,31,37H2,1-8H3,(H,61,68)(H,62,66)(H,63,64,69)
InChIKeyOGJXQWXYHJYQGM-UHFFFAOYSA-N
MW1061.66 g/mol
LogP15.98
Rot. Bonds28

About [3-[[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate

[3-[[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate (PubChem CID 54148963) has the molecular formula C57H72Cl3N5O6S and a molecular weight of 1061.66 g/mol. Its IUPAC name is [3-[[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate.

Molecular Properties

Compound Name[3-[[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate
PubChem CID54148963
Molecular FormulaC57H72Cl3N5O6S
Molecular Weight1061.66 g/mol
Exact Mass1059.43
IUPAC Name[3-[[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate
SMILESCCCCCCCCCCCCNC(=O)c1cccc(Sc2c(NC(=O)c3cccc(NC(=O)COc4ccc(C(C)(C)CC)cc4C(C)(C)CC)c3)nn(-c3c(Cl)cc(Cl)cc3Cl)c2OC(=O)CCC)c1
InChIInChI=1S/C57H72Cl3N5O6S/c1-9-13-14-15-16-17-18-19-20-21-31-61-53(68)39-26-23-28-43(33-39)72-51-52(64-65(55(51)71-49(67)24-10-2)50-45(59)35-41(58)36-46(50)60)63-54(69)38-25-22-27-42(32-38)62-48(66)37-70-47-30-29-40(56(5,6)11-3)34-44(47)57(7,8)12-4/h22-23,25-30,32-36H,9-21,24,31,37H2,1-8H3,(H,61,68)(H,62,66)(H,63,64,69)
InChIKeyOGJXQWXYHJYQGM-UHFFFAOYSA-N
XLogP15.98
TPSA140.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.66
LogP ≤ 515.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-[[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate?
The IUPAC name of [3-[[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate (CID 54148963) is [3-[[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate.
What is the SMILES notation for [3-[[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate?
The canonical SMILES for [3-[[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate is CCCCCCCCCCCCNC(=O)c1cccc(Sc2c(NC(=O)c3cccc(NC(=O)COc4ccc(C(C)(C)CC)cc4C(C)(C)CC)c3)nn(-c3c(Cl)cc(Cl)cc3Cl)c2OC(=O)CCC)c1.
What is the InChIKey of [3-[[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate?
The InChIKey is OGJXQWXYHJYQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H72Cl3N5O6S/c1-9-13-14-15-16-17-18-19-20-21-31-61-53(68)39-26-23-28-43(33-39)72-51-52(64-65(55(51)71-49(67)24-10-2)50-45(59)35-41(58)36-46(50)60)63-54(69)38-25-22-27-42(32-38)62-48(66)37-70-47-30-29-40(56(5,6)11-3)34-44(47)57(7,8)12-4/h22-23,25-30,32-36H,9-21,24,31,37H2,1-8H3,(H,61,68)(H,62,66)(H,63,64,69).
What are the key properties of [3-[[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate?
[3-[[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate has a molecular weight of 1061.66 g/mol, XLogP of 15.98, 28 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate is sourced from PubChem (CID 54148963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).