2-6-di-tert-butyl-4-methylcyclohexyl 5-{[bis(2-ethoxy-2-oxoethyl)carbamoyl]oxy}-2-(4-tert-butylphenyl)-6-cyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CHEM045050)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:47:35 UTC
Update Date2016-11-09 01:23:16 UTC
Accession NumberCHEM045050
Identification
Common Name2-6-di-tert-butyl-4-methylcyclohexyl 5-{[bis(2-ethoxy-2-oxoethyl)carbamoyl]oxy}-2-(4-tert-butylphenyl)-6-cyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5-{[bis(2-ethoxy-2-oxoethyl)carbamoyl]oxy}-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-di-tert-butyl-5-methylcyclohexyl)-1H,2H,3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylateGenerator
Chemical FormulaC41H59N5O8
Average Molecular Mass749.950 g/mol
Monoisotopic Mass749.436 g/mol
CAS Registry NumberNot Available
IUPAC Name5-{[bis(2-ethoxy-2-oxoethyl)carbamoyl]oxy}-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-di-tert-butyl-5-methylcyclohexyl)-1H,2H,3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid
Traditional Name5-{[bis(2-ethoxy-2-oxoethyl)carbamoyl]oxy}-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-di-tert-butyl-5-methylcyclohexyl)-1H,3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)OC1=C(C#N)C(C(O)=O)=C2NC(NN12)(C1CC(C)CCC1(C(C)(C)C)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C
InChI IdentifierInChI=1S/C41H59N5O8/c1-13-52-30(47)23-45(24-31(48)53-14-2)36(51)54-34-28(22-42)32(35(49)50)33-43-41(44-46(33)34,27-17-15-26(16-18-27)37(4,5)6)29-21-25(3)19-20-40(29,38(7,8)9)39(10,11)12/h15-18,25,29,43-44H,13-14,19-21,23-24H2,1-12H3,(H,49,50)
InChI KeyBYLFDXMFLKOKHK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid esters
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • Aromatic monoterpenoid
  • Bicyclic monoterpenoid
  • Monoterpenoid
  • P-menthane monoterpenoid
  • Phenylpropane
  • Tricarboxylic acid or derivatives
  • Pyrrole-3-carboxylic acid
  • Pyrrole-3-carboxylic acid or derivatives
  • Secondary aliphatic/aromatic amine
  • Monocyclic benzene moiety
  • Substituted pyrrole
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Vinylogous amide
  • Carbamic acid ester
  • Carboxylic acid ester
  • Amino acid
  • Carbonic acid derivative
  • Secondary amine
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Nitrile
  • Carbonitrile
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0036 g/LALOGPS
logP6.81ALOGPS
logP8.4ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)4.66ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area172.22 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity216.3 m³·mol⁻¹ChemAxon
Polarizability82.57 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uec-0200002900-0a79bafcdf3799f39a96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fr6-2930105500-4b7e88016b95e6e5bcdbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ikc-4900000000-0404945573174355dae2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1110015900-a548ccef5f2897c32fb6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0229-0460912200-79ce3818fff3abf7a355Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-c16c8cd6d98d01f25a73Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available