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Record Information
Version2.0
Created at2022-09-08 11:54:10 UTC
Updated at2022-09-08 11:54:10 UTC
NP-MRD IDNP0267201
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-[(3r,4s)-3-(acetyloxy)-1-[(2r)-2-[4-({[(2s,3s)-7,7-dichloro-1-[(1s)-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid
DescriptionN-[(3R,4S)-3-(acetyloxy)-1-[(2R)-2-[4-({[(2S,3S)-7,7-dichloro-1-[(1S)-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on N-[(3R,4S)-3-(acetyloxy)-1-[(2R)-2-[4-({[(2S,3S)-7,7-dichloro-1-[(1S)-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid.
Structure
Thumb
Synonyms
ValueSource
N-[(3R,4S)-3-(Acetyloxy)-1-[(2R)-2-[4-({[(2S,3S)-7,7-dichloro-1-[(1S)-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidateGenerator
Chemical FormulaC38H55Cl2N3O12S2
Average Mass880.8900 Da
Monoisotopic Mass879.26042 Da
IUPAC NameN-[(3R,4S)-3-(acetyloxy)-1-[(2R)-2-[4-({[(2S,3S)-7,7-dichloro-1-[(1S)-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid
Traditional NameN-[(3R,4S)-3-(acetyloxy)-1-[(2R)-2-[4-({[(2S,3S)-7,7-dichloro-1-[(1S)-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid
CAS Registry NumberNot Available
SMILES
CCCC(O)=N[C@@H](CC(C)C)[C@@H](CC(=O)OC[C@@H](O)C1=NC(=CS1)C(=O)O[C@@H](CCCC(C)(Cl)Cl)[C@H](C)C(=O)O[C@@H](C(C)C)C1=NC(=CS1)C(=O)OC)OC(C)=O
InChI Identifier
InChI=1S/C38H55Cl2N3O12S2/c1-10-12-30(46)41-24(15-20(2)3)29(53-23(7)44)16-31(47)52-17-27(45)33-42-26(19-56-33)37(50)54-28(13-11-14-38(8,39)40)22(6)35(48)55-32(21(4)5)34-43-25(18-57-34)36(49)51-9/h18-22,24,27-29,32,45H,10-17H2,1-9H3,(H,41,46)/t22-,24-,27+,28-,29+,32-/m0/s1
InChI KeyYUYKAWWLMZGIMI-AVOCOOMJSA-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassPentacarboxylic acids and derivatives
Direct ParentPentacarboxylic acids and derivatives
Alternative Parents
Substituents
  • Pentacarboxylic acid or derivatives
  • Gamma amino acid or derivatives
  • Thiazolecarboxylic acid or derivatives
  • 2,4-disubstituted 1,3-thiazole
  • Fatty acid ester
  • Fatty amide
  • Fatty acyl
  • N-acyl-amine
  • Azole
  • Heteroaromatic compound
  • Methyl ester
  • Thiazole
  • Carboxamide group
  • Carboxylic acid ester
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Azacycle
  • Organoheterocyclic compound
  • Organochloride
  • Organohalogen compound
  • Aromatic alcohol
  • Alcohol
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Alkyl halide
  • Alkyl chloride
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP7.61ChemAxon
pKa (Strongest Acidic)5.7ChemAxon
pKa (Strongest Basic)2.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area210.1 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity212.44 m³·mol⁻¹ChemAxon
Polarizability90.47 ųChemAxon
Number of Rings2ChemAxon
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 ID9731750
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11556973
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]