ChemFOnt: Showing chemical card for Dynorphin B (6-9) (CFc000008127)

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

CFc000008127

Molecule Identification

Common Name

Dynorphin B (6-9)

Definition

3448

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Arg-arg-GLN-phe	HMDB
(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-phenylpropanoate	Generator

Chemical Formula

C₂₆H₄₃N₁₁O₆

Average Molecular Weight

605.6897

Monoisotopic Molecular Weight

605.339778163

IUPAC Name

(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-(C-hydroxycarbonimidoyl)butanamido]-3-phenylpropanoic acid

Traditional Name

(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-(C-hydroxycarbonimidoyl)butanamido]-3-phenylpropanoic acid

CAS Registry Number

None

SMILES

N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CCC(O)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C26H43N11O6/c27-16(8-4-12-33-25(29)30)21(39)35-17(9-5-13-34-26(31)32)22(40)36-18(10-11-20(28)38)23(41)37-19(24(42)43)14-15-6-2-1-3-7-15/h1-3,6-7,16-19H,4-5,8-14,27H2,(H2,28,38)(H,35,39)(H,36,40)(H,37,41)(H,42,43)(H4,29,30,33)(H4,31,32,34)/t16-,17+,18-,19+/m1/s1

InChI Key

YTMBNLHIDIKJIU-HCXYKTFWSA-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
Phenylalanine or derivatives
Glutamine or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Monocyclic benzene moiety
Fatty amide
Fatty acyl
N-acyl-amine
Benzenoid
Amino acid or derivatives
Amino acid
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Primary carboxylic acid amide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Carboximidamide
Carboxylic acid
Organic oxide
Hydrocarbon derivative
Amine
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0012937)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-7	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-0.27	ChemAxon
pKa (Strongest Basic)	12.73	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	318.5 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	187.41 m³·mol⁻¹	ChemAxon
Polarizability	62.93 Å³	ChemAxon
Number of Rings	1	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

HMDB0012937

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029217

KNApSAcK ID

Not Available

Chemspider ID

30776664

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481557

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Dynorphin B (6-9) (CFc000008127)

MOL for CFc000008127 (Dynorphin B (6-9))

3D MOL for CFc000008127 (Dynorphin B (6-9))

3D SDF for CFc000008127 (Dynorphin B (6-9))

3D-SDF for CFc000008127 (Dynorphin B (6-9))

PDB for CFc000008127 (Dynorphin B (6-9))

3D PDB for CFc000008127 (Dynorphin B (6-9))

SMILES for CFc000008127 (Dynorphin B (6-9))

INCHI for CFc000008127 (Dynorphin B (6-9))

Structure for CFc000008127 (Dynorphin B (6-9))

3D Structure for CFc000008127 (Dynorphin B (6-9))