ChemFOnt: Showing chemical card for Vasopressin, 1-(1-mercaptocyclohexaneacetic acid)-2-(O-methyl-L-tyrosine)-8-L-arginine- (CFc000239091)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:13:52 UTC

Chemfont ID

CFc000239091

Molecule Identification

Common Name

Vasopressin, 1-(1-mercaptocyclohexaneacetic acid)-2-(O-methyl-L-tyrosine)-8-L-arginine-

Definition

XYFQNCPRG 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. Based on a literature review very few articles have been published on XYFQNCPRG.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[(1-{19-benzyl-12,15,18,21,24-pentahydroxy-16-[2-(C-hydroxycarbonimidoyl)ethyl]-13-[(C-hydroxycarbonimidoyl)methyl]-22-[(4-methoxyphenyl)methyl]-7,8-dithia-11,14,17,20,23-pentaazaspiro[5.19]pentacosa-11,14,17,20,23-pentaene-10-carbonyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-5-carbamimidamido-N-[(C-hydroxycarbonimidoyl)methyl]pentanimidate	Generator

Chemical Formula

C₅₂H₇₄N₁₄O₁₂S₂

Average Molecular Weight

1151.37

Monoisotopic Molecular Weight

1150.505206227

IUPAC Name

2-({1-[19-benzyl-16-(2-carbamoylethyl)-13-(carbamoylmethyl)-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentaazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-5-[(diaminomethylidene)amino]pentanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC2NC(=O)CC3(CCCCC3)SSCC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CC3=CC=CC=C3)NC2=O)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O)C=C1

InChI Identifier

InChI=1S/C52H74N14O12S2/c1-78-32-16-14-31(15-17-32)25-35-46(73)63-36(24-30-10-4-2-5-11-30)47(74)61-34(18-19-40(53)67)45(72)64-37(26-41(54)68)48(75)65-38(29-79-80-52(27-43(70)60-35)20-6-3-7-21-52)50(77)66-23-9-13-39(66)49(76)62-33(12-8-22-58-51(56)57)44(71)59-28-42(55)69/h2,4-5,10-11,14-17,33-39H,3,6-9,12-13,18-29H2,1H3,(H2,53,67)(H2,54,68)(H2,55,69)(H,59,71)(H,60,70)(H,61,74)(H,62,76)(H,63,73)(H,64,72)(H,65,75)(H4,56,57,58)

InChI Key

QVQOGNOOAMQKCE-UHFFFAOYSA-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
Cyclic alpha peptide
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
N-acylpyrrolidine
Phenol ether
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Alkyl aryl ether
N-acyl-amine
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Fatty amide
Pyrrolidine
Tertiary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Guanidine
Organic disulfide
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Carboximidamide
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	0.08	ALOGPS
logP	-4.2	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.42	ChemAxon
pKa (Strongest Basic)	10.73	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	426.91 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	294.82 m³·mol⁻¹	ChemAxon
Polarizability	117.38 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0259574

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14534399

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13127203

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Vasopressin, 1-(1-mercaptocyclohexaneacetic acid)-2-(O-methyl-L-tyrosine)-8-L-arginine- (CFc000239091)

MOL for CFc000239091 (Vasopressin, 1-(1-mercaptocyclohexaneacetic acid)-2-(O-methyl-L-tyrosine)-8-L-arginine-)

3D MOL for CFc000239091 (Vasopressin, 1-(1-mercaptocyclohexaneacetic acid)-2-(O-methyl-L-tyrosine)-8-L-arginine-)

3D SDF for CFc000239091 (Vasopressin, 1-(1-mercaptocyclohexaneacetic acid)-2-(O-methyl-L-tyrosine)-8-L-arginine-)

3D-SDF for CFc000239091 (Vasopressin, 1-(1-mercaptocyclohexaneacetic acid)-2-(O-methyl-L-tyrosine)-8-L-arginine-)

PDB for CFc000239091 (Vasopressin, 1-(1-mercaptocyclohexaneacetic acid)-2-(O-methyl-L-tyrosine)-8-L-arginine-)

3D PDB for CFc000239091 (Vasopressin, 1-(1-mercaptocyclohexaneacetic acid)-2-(O-methyl-L-tyrosine)-8-L-arginine-)

SMILES for CFc000239091 (Vasopressin, 1-(1-mercaptocyclohexaneacetic acid)-2-(O-methyl-L-tyrosine)-8-L-arginine-)

INCHI for CFc000239091 (Vasopressin, 1-(1-mercaptocyclohexaneacetic acid)-2-(O-methyl-L-tyrosine)-8-L-arginine-)

Structure for CFc000239091 (Vasopressin, 1-(1-mercaptocyclohexaneacetic acid)-2-(O-methyl-L-tyrosine)-8-L-arginine-)

3D Structure for CFc000239091 (Vasopressin, 1-(1-mercaptocyclohexaneacetic acid)-2-(O-methyl-L-tyrosine)-8-L-arginine-)