ChemFOnt: Showing chemical card for Dynorphin A (6-8) (CFc000008122)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:54:46 UTC

Chemfont ID

CFc000008122

Molecule Identification

Common Name

Dynorphin A (6-8)

Definition

4137

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R,3R)-2-{[(2S)-2-{[(2R)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-3-methylpentanoate	Generator

Chemical Formula

C₁₈H₃₇N₉O₄

Average Molecular Weight

443.5443

Monoisotopic Molecular Weight

443.296850717

IUPAC Name

(2R,3R)-2-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanoic acid

Traditional Name

(2R,3R)-2-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanoic acid

CAS Registry Number

None

SMILES

CC[C@@H](C)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1S/C18H37N9O4/c1-3-10(2)13(16(30)31)27-15(29)12(7-5-9-25-18(22)23)26-14(28)11(19)6-4-8-24-17(20)21/h10-13H,3-9,19H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)(H4,20,21,24)(H4,22,23,25)/t10-,11-,12+,13-/m1/s1

InChI Key

BHSYMWWMVRPCPA-FVCCEPFGSA-N

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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Isoleucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Branched fatty acid
Methyl-branched fatty acid
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Guanidine
Secondary carboxylic acid amide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Primary amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0012932)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-4.1	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	12.18	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	245.32 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	135.54 m³·mol⁻¹	ChemAxon
Polarizability	48.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0012932

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029212

KNApSAcK ID

Not Available

Chemspider ID

30776663

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481551

PDB ID

Not Available

ChEBI ID

169292

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Dynorphin A (6-8) (CFc000008122)

MOL for CFc000008122 (Dynorphin A (6-8))

3D MOL for CFc000008122 (Dynorphin A (6-8))

3D SDF for CFc000008122 (Dynorphin A (6-8))

3D-SDF for CFc000008122 (Dynorphin A (6-8))

PDB for CFc000008122 (Dynorphin A (6-8))

3D PDB for CFc000008122 (Dynorphin A (6-8))

SMILES for CFc000008122 (Dynorphin A (6-8))

INCHI for CFc000008122 (Dynorphin A (6-8))

Structure for CFc000008122 (Dynorphin A (6-8))

3D Structure for CFc000008122 (Dynorphin A (6-8))