Argatroban monohydrate (CHEM020861)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 07:30:41 UTC
Update Date2016-11-09 01:17:18 UTC
Accession NumberCHEM020861
Identification
Common NameArgatroban monohydrate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2R,4R)-1-[(2S)-5-Carbamimidamido-2-[(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido]pentanoyl]-4-methylpiperidine-2-carboxylate hydrateGenerator
(2R,4R)-1-[(2S)-5-Carbamimidamido-2-[(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido]pentanoyl]-4-methylpiperidine-2-carboxylic acid hydric acidGenerator
(2R,4R)-1-[(2S)-5-Carbamimidamido-2-[(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulphonamido]pentanoyl]-4-methylpiperidine-2-carboxylate hydrateGenerator
(2R,4R)-1-[(2S)-5-Carbamimidamido-2-[(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulphonamido]pentanoyl]-4-methylpiperidine-2-carboxylic acid hydric acidGenerator
Chemical FormulaC23H38N6O6S
Average Molecular Mass526.650 g/mol
Monoisotopic Mass526.257 g/mol
CAS Registry Number141396-28-3
IUPAC Name(2R,4R)-1-[(2S)-5-carbamimidamido-2-[(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido]pentanoyl]-4-methylpiperidine-2-carboxylic acid hydrate
Traditional Name(2R,4R)-1-[(2S)-5-carbamimidamido-2-[(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido]pentanoyl]-4-methylpiperidine-2-carboxylic acid hydrate
SMILESO.[H][C@@](CCCNC(N)=N)(NS(=O)(=O)C1=CC=CC2=C1NC[C@]([H])(C)C2)C(=O)N1CC[C@@]([H])(C)C[C@]1([H])C(O)=O
InChI IdentifierInChI=1S/C23H36N6O5S.H2O/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19;/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26);1H2/t14-,15-,17+,18-;/m1./s1
InChI KeyAIEZTKLTLCMZIA-VJCHTHLQSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Tetrahydroquinoline
  • N-acyl-piperidine
  • Piperidinecarboxylic acid
  • Secondary aliphatic/aromatic amine
  • Aralkylamine
  • Piperidine
  • Organosulfonic acid amide
  • Benzenoid
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Tertiary carboxylic acid amide
  • Aminosulfonyl compound
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Guanidine
  • Propargyl-type 1,3-dipolar organic compound
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Carboximidamide
  • Secondary amine
  • Azacycle
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • 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 Solubility0.17 g/LALOGPS
logP0.04ALOGPS
logP-0.92ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.06ChemAxon
pKa (Strongest Basic)11.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area177.71 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity143.83 m³·mol⁻¹ChemAxon
Polarizability52.39 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-004i-0000090000-298a33dbf7615015dd51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000090000-298a33dbf7615015dd51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000090000-298a33dbf7615015dd51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000090000-77af6c4292b12c0cfb20Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000090000-77af6c4292b12c0cfb20Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0000090000-77af6c4292b12c0cfb20Spectrum
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 ID53372724
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available