Indinavir sulfate (CHEM017898)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:43:28 UTC
Update Date2016-11-09 01:15:41 UTC
Accession NumberCHEM017898
Identification
Common NameIndinavir sulfate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CrixivanKegg
(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-C-hydroxycarbonimidoyl}butyl]-N-tert-butyl-4-[(pyridin-3-yl)methyl]piperazine-2-carboximidate; sulfateGenerator
(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-C-hydroxycarbonimidoyl}butyl]-N-tert-butyl-4-[(pyridin-3-yl)methyl]piperazine-2-carboximidate; sulphateGenerator
(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-C-hydroxycarbonimidoyl}butyl]-N-tert-butyl-4-[(pyridin-3-yl)methyl]piperazine-2-carboximidic acid; sulphuric acidGenerator
INDINAVIR sulfuric acidGenerator
INDINAVIR sulphateGenerator
INDINAVIR sulphuric acidGenerator
Indinavir, sulfate (1:1)MeSH
Sulfate, indinavirMeSH
IndinavirMeSH
Chemical FormulaC36H49N5O8S
Average Molecular Mass711.868 g/mol
Monoisotopic Mass711.330 g/mol
CAS Registry Number157810-81-6
IUPAC Name(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-C-hydroxycarbonimidoyl}butyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboximidic acid; sulfuric acid
Traditional Nameindinavir; sulfuric acid
SMILESOS(O)(=O)=O.[H][C@@](O)(CN1CCN(CC2=CN=CC=C2)C[C@@]1([H])C(O)=NC(C)(C)C)C[C@@]([H])(CC1=CC=CC=C1)C(O)=N[C@@]1([H])C2=CC=CC=C2C[C@@]1([H])O
InChI IdentifierInChI=1S/C36H47N5O4.H2O4S/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;1-5(2,3)4/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);(H2,1,2,3,4)/t28-,29+,31+,32-,33+;/m1./s1
InChI KeyNUBQKPWHXMGDLP-BDEHJDMKSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acid amides. These are amide 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 amides
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • Indane
  • Piperazine-2-carboxamide
  • Sulfuric acid
  • N-alkylpiperazine
  • Aralkylamine
  • Monocyclic benzene moiety
  • 1,4-diazinane
  • Fatty amide
  • N-acyl-amine
  • Piperazine
  • Pyridine
  • Benzenoid
  • Fatty acyl
  • Heteroaromatic compound
  • Organic sulfuric acid or derivatives
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Carboxamide group
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility0.012 g/LALOGPS
logP3.05ALOGPS
logP2.75ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)5.68ChemAxon
pKa (Strongest Basic)7.75ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area125.01 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity176.94 m³·mol⁻¹ChemAxon
Polarizability68.75 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-00di-4755910000-25e0e470dc5f95b08c98Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-000i-0023329000-14fe90a3e8272d2f84beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000900-e8a0c77822f27459ef8fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000900-e8a0c77822f27459ef8fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000000900-e8a0c77822f27459ef8fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000000900-f5dda565395a71c14390Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000000900-f5dda565395a71c14390Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0000000900-f5dda565395a71c14390Spectrum
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 IDDBSALT000338
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 IDC08089
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available