Bisbentiamine (CHEM019828)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:33:20 UTC
Update Date2016-11-09 01:16:04 UTC
Accession NumberCHEM019828
Identification
Common NameBisbentiamine
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
BestonKegg
(3Z)-3-{[(2Z)-5-[(Z,Z)-benzoyloxy]-2-{n-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-2-en-3-yl]disulfanyl}-4-{n-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-3-en-1-yl benzoic acidGenerator
(3Z)-3-{[(2Z)-5-[(Z,Z)-benzoyloxy]-2-{n-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-2-en-3-yl]disulphanyl}-4-{n-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-3-en-1-yl benzoateGenerator
(3Z)-3-{[(2Z)-5-[(Z,Z)-benzoyloxy]-2-{n-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-2-en-3-yl]disulphanyl}-4-{n-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-3-en-1-yl benzoic acidGenerator
[(Z)-4-[(4-amino-2-Methylpyrimidin-5-yl)methyl-formylamino]-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] benzoic acidGenerator
[(Z)-4-[(4-amino-2-Methylpyrimidin-5-yl)methyl-formylamino]-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulphanyl]pent-3-enyl] benzoateGenerator
[(Z)-4-[(4-amino-2-Methylpyrimidin-5-yl)methyl-formylamino]-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulphanyl]pent-3-enyl] benzoic acidGenerator
BisbentiamineMeSH
Chemical FormulaC38H42N8O6S2
Average Molecular Mass770.920 g/mol
Monoisotopic Mass770.267 g/mol
CAS Registry Number2667-89-2
IUPAC Name(3Z)-3-{[(2Z)-5-[(Z,Z)-benzoyloxy]-2-{N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-2-en-3-yl]disulfanyl}-4-{N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-3-en-1-yl benzoate
Traditional Name(3Z)-3-{[(2Z)-5-[(Z,Z)-benzoyloxy]-2-{N-[(4-imino-2-methyl-3H-pyrimidin-5-yl)methyl]formamido}pent-2-en-3-yl]disulfanyl}-4-{N-[(4-imino-2-methyl-3H-pyrimidin-5-yl)methyl]formamido}pent-3-en-1-yl benzoate
SMILESC\C(N(CC1=CN=C(C)NC1=N)C=O)=C(/CCOC(=O)C1=CC=CC=C1)SS\C(CCOC(=O)C1=CC=CC=C1)=C(\C)N(CC1=CN=C(C)NC1=N)C=O
InChI IdentifierInChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25-,34-26-
InChI KeyIWXAZSAGYJHXPX-LYWFMZLMSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzoyl
  • Aminopyrimidine
  • Dicarboxylic acid or derivatives
  • Imidolactam
  • Pyrimidine
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Carboxylic acid ester
  • Organic disulfide
  • Carboxylic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Primary amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.039 g/LALOGPS
logP3.97ALOGPS
logP1.54ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)8.46ChemAxon
pKa (Strongest Basic)3.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area189.7 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity236.46 m³·mol⁻¹ChemAxon
Polarizability79.81 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, Positivesplash10-00di-0903001300-de9506897c1d51a4d777Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-0900013200-b13b914b8db51a03c29cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-1900000000-083536edc72b481a949eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1502103900-c7696a1fe3683911f3abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uk9-2613293000-667db5f97e0c0cd29759Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00bc-9600021100-f7798a6e73abf27f4cd1Spectrum
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 ID20054849
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available