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

C43H49Cl3N6O5 — CID 20556951

IUPAC[3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate
SMILESCCCC(=O)Oc1c(-n2cccn2)c(NC(=O)c2cccc(NC(=O)C(CC)Oc3ccc(C(C)(C)CC)cc3C(C)(C)CC)c2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C43H49Cl3N6O5/c1-9-15-35(53)57-41-37(51-21-14-20-47-51)38(50-52(41)36-31(45)24-28(44)25-32(36)46)49-39(54)26-16-13-17-29(22-26)48-40(55)33(10-2)56-34-19-18-27(42(5,6)11-3)23-30(34)43(7,8)12-4/h13-14,16-25,33H,9-12,15H2,1-8H3,(H,48,55)(H,49,50,54)
InChIKeyXAGSULCDMWQJJU-UHFFFAOYSA-N
MW836.26 g/mol
LogP11.15
Rot. Bonds16

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

[3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate (PubChem CID 20556951) has the molecular formula C43H49Cl3N6O5 and a molecular weight of 836.26 g/mol. Its IUPAC name is [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate.

Molecular Properties

Compound Name[3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate
PubChem CID20556951
Molecular FormulaC43H49Cl3N6O5
Molecular Weight836.26 g/mol
Exact Mass834.28
IUPAC Name[3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate
SMILESCCCC(=O)Oc1c(-n2cccn2)c(NC(=O)c2cccc(NC(=O)C(CC)Oc3ccc(C(C)(C)CC)cc3C(C)(C)CC)c2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C43H49Cl3N6O5/c1-9-15-35(53)57-41-37(51-21-14-20-47-51)38(50-52(41)36-31(45)24-28(44)25-32(36)46)49-39(54)26-16-13-17-29(22-26)48-40(55)33(10-2)56-34-19-18-27(42(5,6)11-3)23-30(34)43(7,8)12-4/h13-14,16-25,33H,9-12,15H2,1-8H3,(H,48,55)(H,49,50,54)
InChIKeyXAGSULCDMWQJJU-UHFFFAOYSA-N
XLogP11.15
TPSA129.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.26
LogP ≤ 511.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

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CID 20561808
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Frequently Asked Questions

What is the IUPAC name of [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate?
The IUPAC name of [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate (CID 20556951) is [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-pyrazol-1-yl-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]butanoylamino]benzoyl]amino]-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate?
The canonical SMILES for [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate is CCCC(=O)Oc1c(-n2cccn2)c(NC(=O)c2cccc(NC(=O)C(CC)Oc3ccc(C(C)(C)CC)cc3C(C)(C)CC)c2)nn1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate?
The InChIKey is XAGSULCDMWQJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49Cl3N6O5/c1-9-15-35(53)57-41-37(51-21-14-20-47-51)38(50-52(41)36-31(45)24-28(44)25-32(36)46)49-39(54)26-16-13-17-29(22-26)48-40(55)33(10-2)56-34-19-18-27(42(5,6)11-3)23-30(34)43(7,8)12-4/h13-14,16-25,33H,9-12,15H2,1-8H3,(H,48,55)(H,49,50,54).
What are the key properties of [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate?
[3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate has a molecular weight of 836.26 g/mol, XLogP of 11.15, 16 rotatable bonds, 2 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]butanoylamino]benzoyl]amino]-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate is sourced from PubChem (CID 20556951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).