TMIP (CHEM045026)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:46:27 UTC
Update Date2016-11-09 01:23:16 UTC
Accession NumberCHEM045026
Identification
Common NameTMIP
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S)-1-[(2S,3S)-2-{[(2S)-2-{[(2S,3R)-2-amino-1,3-dihydroxybutylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-3-methylpentanoyl]pyrrolidine-2-carboxylateGenerator
(2S)-1-[(2S,3S)-2-{[(2S)-2-{[(2S,3R)-2-amino-1,3-dihydroxybutylidene]amino}-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-3-methylpentanoyl]pyrrolidine-2-carboxylateGenerator
(2S)-1-[(2S,3S)-2-{[(2S)-2-{[(2S,3R)-2-amino-1,3-dihydroxybutylidene]amino}-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-3-methylpentanoyl]pyrrolidine-2-carboxylic acidGenerator
Chemical FormulaC20H36N4O6S
Average Molecular Mass460.590 g/mol
Monoisotopic Mass460.236 g/mol
CAS Registry NumberNot Available
IUPAC Name(2S)-1-[(2S,3S)-2-{[(2S)-2-{[(2S,3R)-2-amino-1,3-dihydroxybutylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
Traditional Name(2S)-1-[(2S,3S)-2-{[(2S)-2-{[(2S,3R)-2-amino-1,3-dihydroxybutylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILES[H][C@](C)(O)[C@]([H])(N)C(O)=N[C@@]([H])(CCSC)C(O)=N[C@]([H])(C(=O)N1CCC[C@@]1([H])C(O)=O)[C@@]([H])(C)CC
InChI IdentifierInChI=1S/C20H36N4O6S/c1-5-11(2)16(19(28)24-9-6-7-14(24)20(29)30)23-17(26)13(8-10-31-4)22-18(27)15(21)12(3)25/h11-16,25H,5-10,21H2,1-4H3,(H,22,27)(H,23,26)(H,29,30)/t11-,12+,13-,14-,15-,16-/m0/s1
InChI KeyNXOVCIJEJVLEIQ-KARBZBNUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • Isoleucine or derivatives
  • Proline or derivatives
  • N-acyl-l-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine carboxylic acid
  • N-acylpyrrolidine
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Amino acid
  • Secondary alcohol
  • Carboxamide group
  • Amino acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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 Solubility0.12 g/LALOGPS
logP-1.7ALOGPS
logP-1.5ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.04ChemAxon
pKa (Strongest Basic)9.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area169.04 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity117.77 m³·mol⁻¹ChemAxon
Polarizability48.78 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, Positivesplash10-054o-2243900000-9b28337e3ed4259f827cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05r0-6696100000-7c573aaefd8f0b20fb87Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0q59-9740000000-70db047e617a4a7e9db4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-6013900000-cc5ae16bac6ea4f72907Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9102100000-620759d620bb8fa68495Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9100000000-0246843948832be52047Spectrum
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