Cyclolinopeptide E (CHEM027778)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:58:40 UTC
Update Date2016-11-09 01:18:31 UTC
Accession NumberCHEM027778
Identification
Common NameCyclolinopeptide E
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6,21-Dibenzyl-9-(butan-2-yl)-1,4,7,10,13,16,19-heptahydroxy-12-(2-methanesulphinylethyl)-3,15-bis(2-methylpropyl)-18-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-oneGenerator
Chemical FormulaC51H76N8O9S
Average Molecular Mass977.280 g/mol
Monoisotopic Mass976.546 g/mol
CAS Registry Number222527-67-5
IUPAC Name6,21-dibenzyl-9-(butan-2-yl)-12-(2-methanesulfinylethyl)-3,15-bis(2-methylpropyl)-18-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone
Traditional Name6,21-dibenzyl-18-isopropyl-12-(2-methanesulfinylethyl)-3,15-bis(2-methylpropyl)-9-(sec-butyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone
SMILESCCC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCS(C)=O)NC1=O)C(C)C
InChI IdentifierInChI=1S/C51H76N8O9S/c1-10-33(8)43-50(66)52-36(23-25-69(9)68)44(60)53-38(27-31(4)5)46(62)57-42(32(6)7)49(65)56-40(29-35-20-15-12-16-21-35)51(67)59-24-17-22-41(59)48(64)55-37(26-30(2)3)45(61)54-39(47(63)58-43)28-34-18-13-11-14-19-34/h11-16,18-21,30-33,36-43H,10,17,22-29H2,1-9H3,(H,52,66)(H,53,60)(H,54,61)(H,55,64)(H,56,65)(H,57,62)(H,58,63)
InChI KeyIWEUOAFIXUXUNB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentCyclic peptides
Alternative Parents
Substituents
  • Cyclic alpha peptide
  • Alpha-amino acid or derivatives
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Cyclic carboximidic acid
  • Carboxamide group
  • Lactam
  • Sulfoxide
  • Azacycle
  • Sulfinyl compound
  • Polyol
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • 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 Solubility0.042 g/LALOGPS
logP2.72ALOGPS
logP2.3ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)11.48ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area241.08 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity264.09 m³·mol⁻¹ChemAxon
Polarizability105.17 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, Positivesplash10-056r-0000000009-e7151a6182404cc9777eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000019-641d64e64b12dafea229Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-8901333600-0225d156c0633bea9718Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-9000000015-30292a52a2c4f811d07eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000001-976cc9602ddaab5a2416Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9110000000-763539836fc56c6fe2e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-3b915787523bf6460d96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-547695e6f735e3026789Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-9000000016-378edf7b28c64e92c320Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000000009-f0eb4e9fca9810e5423cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1000000009-60bc092e1fa33ab21326Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-8000000094-61af7eb390ffb608a344Spectrum
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 IDHMDB0303356
FooDB IDFDB011688
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 ID85263267
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available