CID 14389061

HCID 178538457

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Basic information

CAS: 111631-51-7
Standard SMILES: CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)n3nnc4ccc(C(=O)Oc5ccccc5)cc43)c2)c(C(C)(C)CC)c1
InChIKey: QSWGIYIKSAMFIQ-UHFFFAOYSA-N
Molecular formula: C46H54ClN5O6
Average molar mass: 808.4 g/mol

Names & identifiers

Preferred name: CID 14389061
IUPAC: phenyl 3-[1-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]benzotriazole-5-carboxylate
English name: 1-[1-[N-[2-Chloro-5-[4-(2,4-di-tert-pentylphenoxy)butyrylamino]phenyl]carbamoyl]-3,3-dimethyl-2-oxobutyl]-1H-benzotriazole-6-carboxylic acid phenyl ester
Molecular formula: C46H54ClN5O6
Molecular weight: 808.4

Names & synonyms

111631-51-7QSWGIYIKSAMFIQ-UHFFFAOYSA-Nphenyl 3-[1-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]benzotriazole-5-carboxylate1-[1-[N-[2-Chloro-5-[4-(2,4-di-tert-pentylphenoxy)butyrylamino]phenyl]carbamoyl]-3,3-dimethyl-2-oxobutyl]-1H-benzotriazole-6-carboxylic acid phenyl ester1H-Benzotriazole-6-carboxylic acid, 1-[1-[[[5-[[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]-1-oxobutyl]amino]-2-chlorophenyl]amino]carbonyl]-3,3-dimethyl-2-oxobutyl]-, phenyl ester

Database identifiers

CAS: 111631-51-7
Nikkaji: J182.325F

Properties

Computed structural properties

XLogP: 11.6
Topological polar surface area: 142 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 18
Heavy atoms: 58
Formal charge: 0
Complexity: 1,400

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