Benzyl (5-{[4-({5-[acetyl(hydroxy)amino]pentyl}amino)-4-oxobutanoyl](hydroxy)amino}pentyl)carbamate (CHEM045101)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:50:08 UTC
Update Date2016-11-09 01:23:16 UTC
Accession NumberCHEM045101
Identification
Common NameBenzyl (5-{[4-({5-[acetyl(hydroxy)amino]pentyl}amino)-4-oxobutanoyl](hydroxy)amino}pentyl)carbamate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-[(5-{[(benzyloxy)(hydroxy)methylidene]amino}pentyl)(hydroxy)carbamoyl]-N-[5-(N-hydroxyacetamido)pentyl]propanimidateGenerator
Chemical FormulaC24H38N4O7
Average Molecular Mass494.589 g/mol
Monoisotopic Mass494.274 g/mol
CAS Registry Number95748-46-2
IUPAC Name3-[(5-{[(benzyloxy)(hydroxy)methylidene]amino}pentyl)(hydroxy)carbamoyl]-N-[5-(N-hydroxyacetamido)pentyl]propanimidic acid
Traditional Name3-[(5-{[(benzyloxy)(hydroxy)methylidene]amino}pentyl)(hydroxy)carbamoyl]-N-[5-(N-hydroxyacetamido)pentyl]propanimidic acid
SMILESCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)OCC1=CC=CC=C1
InChI IdentifierInChI=1S/C24H38N4O7/c1-20(29)27(33)17-9-3-7-15-25-22(30)13-14-23(31)28(34)18-10-4-8-16-26-24(32)35-19-21-11-5-2-6-12-21/h2,5-6,11-12,33-34H,3-4,7-10,13-19H2,1H3,(H,25,30)(H,26,32)
InChI KeyYXOUACQAUXKIEI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Carbamic acid ester
  • Acetamide
  • Acetohydroxamic acid
  • Secondary carboxylic acid amide
  • Carbonic acid derivative
  • Hydroxamic acid
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.019 g/LALOGPS
logP2.31ALOGPS
logP0.92ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.92ChemAxon
pKa (Strongest Basic)6.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area155.49 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity131.06 m³·mol⁻¹ChemAxon
Polarizability55.1 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pb9-1933500000-7594fa16daaab2d547f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aou-4931100000-650aac1a5ffb10954d39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0apl-4920000000-e14e883e0fbbdfb93905Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-007c-3429400000-634495380befb405195fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9626200000-9fed07107902b983c8c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f9x-6933000000-9124a293c46fb7ed33ceSpectrum
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 ID92038157
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available