Np mrd loader

Record Information
Version2.0
Created at2024-09-11 19:55:13 UTC
Updated at2024-09-11 19:55:13 UTC
NP-MRD IDNP0339150
Secondary Accession NumbersNone
Natural Product Identification
Common NameNeuromedin N (1-4)
DescriptionNeuromedin N (1-4), also known as ile-pro-tyr-ile, 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. Neuromedin N is a neuropeptide derived from the same precursor polypeptide as neurotensin, and with similar but subtly distinct expression and effects. Neuromedin N (1-4) is a very strong basic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
Ile-pro-tyr-ileHMDB
(2R,3R)-2-{[(2S)-2-({[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylpentanoateGenerator
Chemical FormulaC26H40N4O6
Average Mass504.6190 Da
Monoisotopic Mass504.29479 Da
IUPAC Name(2R,3R)-2-[(2S)-2-{[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoic acid
Traditional Name(2R,3R)-2-[(2S)-2-{[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H]([C@H](C)CC)C(O)=O
InChI Identifier
InChI=1S/C26H40N4O6/c1-5-15(3)21(27)25(34)30-13-7-8-20(30)24(33)28-19(14-17-9-11-18(31)12-10-17)23(32)29-22(26(35)36)16(4)6-2/h9-12,15-16,19-22,31H,5-8,13-14,27H2,1-4H3,(H,28,33)(H,29,32)(H,35,36)/t15-,16-,19+,20+,21-,22-/m1/s1
InChI KeySKGLAZSLOGYCCA-PEFXOJROSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • Isoleucine or derivatives
  • Leucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Aralkylamine
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty amide
  • Fatty acyl
  • Benzenoid
  • N-acyl-amine
  • Monocyclic benzene moiety
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Organic nitrogen compound
  • Amine
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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-0.33ALOGPS
logP-0.16ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.46ChemAxon
pKa (Strongest Basic)8.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area162.06 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity133.87 m³·mol⁻¹ChemAxon
Polarizability53.82 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0013021
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029249
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481582
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available