Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl) (CHEM032851)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:44:49 UTC
Update Date2016-11-09 01:20:48 UTC
Accession NumberCHEM032851
Identification
Common NameCyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-[17-Benzyl-3,6,9,12,15,18,21-heptahydroxy-11-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-8-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]acetateGenerator
Chemical FormulaC39H53N7O11
Average Molecular Mass795.891 g/mol
Monoisotopic Mass795.380 g/mol
CAS Registry NumberNot Available
IUPAC Name2-[17-benzyl-11-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-8-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]acetic acid
Traditional Name[17-benzyl-11-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-8-isopropyl-5-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]acetic acid
SMILESCC(C)CC1NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(NC1=O)C(C)C)C(C)O
InChI IdentifierInChI=1S/C39H53N7O11/c1-20(2)15-26-37(55)45-32(21(3)4)38(56)46-33(22(5)47)39(57)44-28(17-24-11-13-25(48)14-12-24)35(53)43-27(16-23-9-7-6-8-10-23)34(52)40-19-30(49)41-29(18-31(50)51)36(54)42-26/h6-14,20-22,26-29,32-33,47-48H,15-19H2,1-5H3,(H,40,52)(H,41,49)(H,42,54)(H,43,53)(H,44,57)(H,45,55)(H,46,56)(H,50,51)
InChI KeyUOANVDYNZBBTBP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Cyclic alpha peptide
  • Macrolactam
  • Alpha-amino acid or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxylic acid
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Organopnictogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • 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 Solubility0.064 g/LALOGPS
logP0.37ALOGPS
logP-0.45ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)4.06ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area281.46 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity202.47 m³·mol⁻¹ChemAxon
Polarizability80.24 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, Positivesplash10-01t9-0000000900-c38fa40f14b0ae501c7eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0400-0000000900-3363e79181fb100720b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0c0r-5931110000-da8b18c6babe3c3aa45dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufu-0100001900-b588107c0869c60b70feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-1113113900-8af87dab0ed261c8d95cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00c9-9823212000-bafe2b4edf6e387cba5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-da06d0257839141b6566Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000001900-93e98bd9356544927b17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300002300-964a6d58f9c16b9fe89eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000000900-0f74cf3729328a36ad90Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f8c-0000002900-6bca0b537f423b12945eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-7000019100-8334d25cf1592129c2b5Spectrum
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 IDHMDB0303713
FooDB IDFDB019136
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