CEDREN-AC (CHEM044992)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:44:37 UTC
Update Date2016-11-09 01:23:15 UTC
Accession NumberCHEM044992
Identification
Common NameCEDREN-AC
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4S)-4-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-3-carboxy-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-carboxy-2-sulfanylethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}-2-carboxyethyl]-C-hydroxycarbonimidoyl}butanoateGenerator
(4S)-4-{[(2R)-2-amino-1-hydroxy-3-sulphanylpropylidene]amino}-4-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-3-carboxy-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-carboxy-2-sulphanylethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}-2-carboxyethyl]-C-hydroxycarbonimidoyl}butanoateGenerator
(4S)-4-{[(2R)-2-amino-1-hydroxy-3-sulphanylpropylidene]amino}-4-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-3-carboxy-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-carboxy-2-sulphanylethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}-2-carboxyethyl]-C-hydroxycarbonimidoyl}butanoic acidGenerator
Chemical FormulaC33H54N12O16S2
Average Molecular Mass938.980 g/mol
Monoisotopic Mass938.322 g/mol
CAS Registry NumberNot Available
IUPAC Name(4S)-4-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-3-carboxy-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-carboxy-2-sulfanylethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}-2-carboxyethyl]-C-hydroxycarbonimidoyl}butanoic acid
Traditional Name(4S)-4-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-3-carboxy-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-carboxy-2-sulfanylethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}-2-carboxyethyl]-C-hydroxycarbonimidoyl}butanoic acid
SMILES[H][C@](N)(CS)C(O)=N[C@@]([H])(CCC(O)=O)C(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=N[C@@]([H])(CCC(O)=O)C(O)=N[C@@]([H])(CC(O)=N)C(O)=N[C@@]([H])(C)C(O)=N[C@@]([H])(CS)C(O)=O
InChI IdentifierInChI=1S/C33H54N12O16S2/c1-13(25(53)45-20(12-63)32(60)61)39-30(58)18(9-21(35)46)43-29(57)17(5-7-23(49)50)42-27(55)15(3-2-8-38-33(36)37)41-31(59)19(10-24(51)52)44-28(56)16(4-6-22(47)48)40-26(54)14(34)11-62/h13-20,62-63H,2-12,34H2,1H3,(H2,35,46)(H,39,58)(H,40,54)(H,41,59)(H,42,55)(H,43,57)(H,44,56)(H,45,53)(H,47,48)(H,49,50)(H,51,52)(H,60,61)(H4,36,37,38)/t13-,14-,15-,16-,17-,18-,19-,20-/m0/s1
InChI KeyVADZGSYPUYEZFI-QFHQRVFTSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassHybrid peptides
Direct ParentHybrid peptides
Alternative Parents
Substituents
  • Hybrid peptide
  • Tetracarboxylic acid or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Cysteine or derivatives
  • Alpha-amino acid or derivatives
  • Amino acid
  • Guanidine
  • Amino acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carboximidic acid derivative
  • Carboximidic acid
  • Alkylthiol
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Imine
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility0.18 g/LALOGPS
logP-1.2ALOGPS
logP-3.4ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)2.65ChemAxon
pKa (Strongest Basic)11.92ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count28ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area509.33 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity240.52 m³·mol⁻¹ChemAxon
Polarizability91.56 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fmi-2301110139-1667e1d8b66330b4ee91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00b9-9612200222-0d1d36c4272c859d38ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05i0-9632100010-0a0b46779f544548a927Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ldr-1000000096-26b8fd9e0db0d1eb8ca4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-3000000093-e04763d9fed99b0237c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9700113220-ae6ae2b675f557395842Spectrum
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