Np mrd loader

Record Information
Version2.0
Created at2023-08-25 00:02:26 UTC
Updated at2024-09-03 04:16:54 UTC
NP-MRD IDNP0331779
Natural Product DOIhttps://doi.org/10.57994/0852
Secondary Accession NumbersNone
Natural Product Identification
Common Namepseudobulbiferamide A
DescriptionPseudobulbiferamide A belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. pseudobulbiferamide A was first documented in 2023 (PMID: 37713418). Based on a literature review very few articles have been published on pseudobulbiferamide A.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC35H47N11O10S
Average Mass813.8900 Da
Monoisotopic Mass813.32281 Da
IUPAC Name(2S)-2-({2-[(2S)-1-[(2S)-5-carbamimidamido-2-{2-[(2Z)-2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)but-2-enamido]acetamido}pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl}formamido)-4-carbamoylbutanoic acid
Traditional Name(2S)-2-({2-[(2S)-1-[(2S)-5-carbamimidamido-2-{2-[(2Z)-2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)but-2-enamido]acetamido}pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl}formamido)-4-carbamoylbutanoic acid
CAS Registry NumberNot Available
SMILES
C\C=C(/NC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C1=NC(=CS1)C(=O)N[C@@H](CCC(N)=O)C(O)=O
InChI Identifier
InChI=1S/C35H47N11O10S/c1-2-20(44-35(56)45-23(33(54)55)16-19-8-4-3-5-9-19)28(49)40-17-27(48)41-21(10-6-14-39-34(37)38)31(51)46-15-7-11-25(46)30-43-24(18-57-30)29(50)42-22(32(52)53)12-13-26(36)47/h2-5,8-9,18,21-23,25H,6-7,10-17H2,1H3,(H2,36,47)(H,40,49)(H,41,48)(H,42,50)(H,52,53)(H,54,55)(H4,37,38,39)(H2,44,45,56)/b20-2-/t21-,22-,23-,25-/m0/s1
InChI KeyFHZNFZPPFQDZAE-MKPBVODGSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2023-08-25View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2023-08-25View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2023-08-25View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2023-08-25View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2023-08-25View Spectrum
FAILED_TO_DETECT NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2023-08-25View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2023-08-25View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2024-05-11View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2023-08-25View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2023-08-25View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2023-08-25View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2023-08-25View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2023-08-25View Spectrum
FAILED_TO_DETECT NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2023-08-25View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2023-08-25View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
sp. MKSA007
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds
Super ClassOrganic Polymers
ClassPolypeptides
Sub ClassNot Available
Direct ParentPolypeptides
Alternative Parents
Substituents
  • Polypeptide
  • Alpha peptide
  • Phenylalanine or derivatives
  • Arginine or derivatives
  • Glutamine or derivatives
  • N-acyl-l-alpha-amino acid
  • N-carbamoyl-alpha-amino acid or derivatives
  • N-carbamoyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-l-glutamine
  • Alpha-amino acid amide
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Thiazolecarboxylic acid or derivatives
  • Thiazolecarboxamide
  • N-acylpyrrolidine
  • Heterocyclic fatty acid
  • Branched fatty acid
  • 2,4-disubstituted 1,3-thiazole
  • Fatty acyl
  • Benzenoid
  • N-acyl-amine
  • Fatty amide
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Thiazole
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Azole
  • Carbonic acid derivative
  • Imidothioester
  • Guanidine
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Carboximidamide
  • Imidothioic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • 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
logP-4.2ChemAxon
pKa (Strongest Acidic)2.95ChemAxon
pKa (Strongest Basic)11.57ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area341.22 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity213.18 m³·mol⁻¹ChemAxon
Polarizability80.3 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available