2-(1-Benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-(5-{4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamido}-2-chlorophenyl)-4,4-dimethyl-3-oxopentanamide

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Basic information

CAS: 61119-59-3
Standard SMILES: CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)n3c(=O)n(Cc4ccccc4)n(-c4ccccc4)c3=O)c2)c(C(C)(C)CC)c1
InChIKey: RRWMKCUQRJRFTI-UHFFFAOYSA-N
Molecular formula: C48H58ClN5O6
Average molar mass: 836.5 g/mol
Monoisotopic mass: 835.4075623

Names & identifiers

Preferred name: 2-(1-Benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-(5-{4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamido}-2-chlorophenyl)-4,4-dimethyl-3-oxopentanamide
IUPAC: 2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide
English name: 2-(1-Benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidine-4-yl)-2-pivalyl-2'-chloro-5'-[4-(2,4-di-t-pentylphenoxy)butanamido]acetanilide
Molecular formula: C48H58ClN5O6
Molecular weight: 836.46

Names & synonyms

61119-59-32-(1-Benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-(5-{4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamido}-2-chlorophenyl)-4,4-dimethyl-3-oxopentanamideDTXSID60545361RRWMKCUQRJRFTI-UHFFFAOYSA-N2-(1-Benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidine-4-yl)-2-pivalyl-2'-chloro-5'-[4-(2,4-di-t-pentylphenoxy)butanamido]acetanilide2-(1-Benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidine-4-yl)-2-pivalyl-2'-chloro-5'-[4-(2,4-di-t-pentylphenoxy) butanamido]acetanilide2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide1,2,4-Triazolidine-4-acetamide, N-[5-[[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]-1-oxobutyl]amino]-2-chlorophenyl]-α-(2,2-dimethyl-1-oxopropyl)-3,5-dioxo-1-phenyl-2-(phenylmethyl)-

Database identifiers

CAS: 61119-59-3

Properties

Computed structural properties

XLogP: 11.5
Topological polar surface area: 128 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 18
Heavy atoms: 60
Formal charge: 0
Complexity: 1,490

Physicochemical properties

Density: 1.218 · 1.218±0.06 g/cm3(Predicted)
pka: 10.92 · 10.92±0.20(Predicted)

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Compound notes

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