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Record Information
Version2.0
Created at2022-09-09 00:06:06 UTC
Updated at2022-09-09 00:06:06 UTC
NP-MRD IDNP0276124
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s)-2-{[(2s)-2-{[(2s,3r)-2-{[(2s)-2-[(2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-methylbutylidene]amino}-1,3-dihydroxybutylidene]amino}-1,3-dihydroxypropylidene]amino}-5-carbamimidamidopentanoic acid
Description(2S)-2-{[(2S)-2-{[(2S,3R)-2-{[(2S)-2-[(2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-methylbutylidene]amino}-1,3-dihydroxybutylidene]amino}-1,3-dihydroxypropylidene]amino}-5-carbamimidamidopentanoic acid 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. (2s)-2-{[(2s)-2-{[(2s,3r)-2-{[(2s)-2-[(2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-methylbutylidene]amino}-1,3-dihydroxybutylidene]amino}-1,3-dihydroxypropylidene]amino}-5-carbamimidamidopentanoic acid is found in Phytolacca americana. Based on a literature review very few articles have been published on (2S)-2-{[(2S)-2-{[(2S,3R)-2-{[(2S)-2-[(2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-methylbutylidene]amino}-1,3-dihydroxybutylidene]amino}-1,3-dihydroxypropylidene]amino}-5-carbamimidamidopentanoic acid.
Structure
Thumb
Synonyms
ValueSource
(2S)-2-{[(2S)-2-{[(2S,3R)-2-{[(2S)-2-[(2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-methylbutylidene]amino}-1,3-dihydroxybutylidene]amino}-1,3-dihydroxypropylidene]amino}-5-carbamimidamidopentanoateGenerator
Chemical FormulaC23H43N9O9
Average Mass589.6510 Da
Monoisotopic Mass589.31837 Da
IUPAC Name(2S)-2-{[(2S)-2-{[(2S,3R)-2-{[(2S)-2-[(2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-methylbutylidene]amino}-1,3-dihydroxybutylidene]amino}-1,3-dihydroxypropylidene]amino}-5-carbamimidamidopentanoic acid
Traditional Name(2S)-2-{[(2S)-2-{[(2S,3R)-2-{[(2S)-2-[(2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-methylbutylidene]amino}-1,3-dihydroxybutylidene]amino}-1,3-dihydroxypropylidene]amino}-5-carbamimidamidopentanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)[C@H](N=C(O)CN=C(O)[C@H](C)N)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@@H](CO)C(O)=N[C@@H](CCCNC(N)=N)C(O)=O
InChI Identifier
InChI=1S/C23H43N9O9/c1-10(2)16(31-15(35)8-28-18(36)11(3)24)20(38)32-17(12(4)34)21(39)30-14(9-33)19(37)29-13(22(40)41)6-5-7-27-23(25)26/h10-14,16-17,33-34H,5-9,24H2,1-4H3,(H,28,36)(H,29,37)(H,30,39)(H,31,35)(H,32,38)(H,40,41)(H4,25,26,27)/t11-,12+,13-,14-,16-,17-/m0/s1
InChI KeyVRVBXIXFQDAXOD-KHYRULFTSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Phytolacca americanaLOTUS Database
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
  • Arginine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Branched fatty acid
  • Hydroxy fatty acid
  • Fatty acyl
  • Fatty acid
  • Amino acid or derivatives
  • Guanidine
  • Amino acid
  • Secondary alcohol
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Amine
  • Primary aliphatic amine
  • Imine
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Alcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Primary alcohol
  • Primary amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-5.8ChemAxon
pKa (Strongest Acidic)2.64ChemAxon
pKa (Strongest Basic)12.05ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area328.63 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity155.03 m³·mol⁻¹ChemAxon
Polarizability60.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162859611
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]