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

C57H72Cl3N5O6S — CID 20556954

IUPAC[3-[[3-[acetyl-[2,4-bis(2-methylbutan-2-yl)phenoxy]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate
SMILESCCCCCCCCCCCCNC(=O)c1cccc(Sc2c(NC(=O)c3cccc(N(Oc4ccc(C(C)(C)CC)cc4C(C)(C)CC)C(C)=O)c3)nn(-c3c(Cl)cc(Cl)cc3Cl)c2OC(=O)CCC)c1
InChIInChI=1S/C57H72Cl3N5O6S/c1-10-14-15-16-17-18-19-20-21-22-32-61-53(68)40-27-24-29-44(34-40)72-51-52(63-64(55(51)70-49(67)25-11-2)50-46(59)36-42(58)37-47(50)60)62-54(69)39-26-23-28-43(33-39)65(38(5)66)71-48-31-30-41(56(6,7)12-3)35-45(48)57(8,9)13-4/h23-24,26-31,33-37H,10-22,25,32H2,1-9H3,(H,61,68)(H,62,63,69)
InChIKeyGKWYAKNBGJZJRB-UHFFFAOYSA-N
MW1061.66 g/mol
LogP16.31
Rot. Bonds27

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

[3-[[3-[acetyl-[2,4-bis(2-methylbutan-2-yl)phenoxy]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate (PubChem CID 20556954) has the molecular formula C57H72Cl3N5O6S and a molecular weight of 1061.66 g/mol. Its IUPAC name is [3-[[3-[acetyl-[2,4-bis(2-methylbutan-2-yl)phenoxy]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate.

Molecular Properties

Compound Name[3-[[3-[acetyl-[2,4-bis(2-methylbutan-2-yl)phenoxy]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate
PubChem CID20556954
Molecular FormulaC57H72Cl3N5O6S
Molecular Weight1061.66 g/mol
Exact Mass1059.43
IUPAC Name[3-[[3-[acetyl-[2,4-bis(2-methylbutan-2-yl)phenoxy]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate
SMILESCCCCCCCCCCCCNC(=O)c1cccc(Sc2c(NC(=O)c3cccc(N(Oc4ccc(C(C)(C)CC)cc4C(C)(C)CC)C(C)=O)c3)nn(-c3c(Cl)cc(Cl)cc3Cl)c2OC(=O)CCC)c1
InChIInChI=1S/C57H72Cl3N5O6S/c1-10-14-15-16-17-18-19-20-21-22-32-61-53(68)40-27-24-29-44(34-40)72-51-52(63-64(55(51)70-49(67)25-11-2)50-46(59)36-42(58)37-47(50)60)62-54(69)39-26-23-28-43(33-39)65(38(5)66)71-48-31-30-41(56(6,7)12-3)35-45(48)57(8,9)13-4/h23-24,26-31,33-37H,10-22,25,32H2,1-9H3,(H,61,68)(H,62,63,69)
InChIKeyGKWYAKNBGJZJRB-UHFFFAOYSA-N
XLogP16.31
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.66
LogP ≤ 516.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-[4-(tetradecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] octanoate
CID 20556956
3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(1-decyl-3,5-dimethylpyrazol-4-yl)diazenyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide
CID 151250502
2-chloro-N-[[4-[3-(decylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]-3,4-dimethoxybenzamide
CID 44569217
1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide
CID 22952679
N-decyl-3-sulfanylbenzamide
CID 107032454
3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[3-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide
CID 54425765
methyl 6-[(3-chlorobenzoyl)amino]hexanoate
CID 43404554
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(3-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42761784
N-[4-(butylcarbamoyl)phenyl]-3-chlorobenzamide
CID 17195208
4-[2-amino-1-(1,2-benzothiazol-3-yl)-2-oxoethyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide
CID 20657504
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carboxamide
CID 3685469
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide
CID 91696288

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[acetyl-[2,4-bis(2-methylbutan-2-yl)phenoxy]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate?
The IUPAC name of [3-[[3-[acetyl-[2,4-bis(2-methylbutan-2-yl)phenoxy]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate (CID 20556954) is [3-[[3-[acetyl-[2,4-bis(2-methylbutan-2-yl)phenoxy]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-[acetyl-[2,4-bis(2-methylbutan-2-yl)phenoxy]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate?
The canonical SMILES for [3-[[3-[acetyl-[2,4-bis(2-methylbutan-2-yl)phenoxy]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(N(Oc4ccc(C(C)(C)CC)cc4C(C)(C)CC)C(C)=O)c3)nn(-c3c(Cl)cc(Cl)cc3Cl)c2OC(=O)CCC)c1.
What is the InChIKey of [3-[[3-[acetyl-[2,4-bis(2-methylbutan-2-yl)phenoxy]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate?
The InChIKey is GKWYAKNBGJZJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H72Cl3N5O6S/c1-10-14-15-16-17-18-19-20-21-22-32-61-53(68)40-27-24-29-44(34-40)72-51-52(63-64(55(51)70-49(67)25-11-2)50-46(59)36-42(58)37-47(50)60)62-54(69)39-26-23-28-43(33-39)65(38(5)66)71-48-31-30-41(56(6,7)12-3)35-45(48)57(8,9)13-4/h23-24,26-31,33-37H,10-22,25,32H2,1-9H3,(H,61,68)(H,62,63,69).
What are the key properties of [3-[[3-[acetyl-[2,4-bis(2-methylbutan-2-yl)phenoxy]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate?
[3-[[3-[acetyl-[2,4-bis(2-methylbutan-2-yl)phenoxy]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 16.31, 27 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[acetyl-[2,4-bis(2-methylbutan-2-yl)phenoxy]amino]benzoyl]amino]-4-[3-(dodecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate is sourced from PubChem (CID 20556954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).