ChemFOnt: Showing chemical card for Arginine vasopressin, (beta-mercapto)beta,beta-cyclopentamethylenepropionic acid(1)- (CFc000230345)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:57:49 UTC

Chemfont ID

CFc000230345

Molecule Identification

Common Name

Arginine vasopressin, (beta-mercapto)beta,beta-cyclopentamethylenepropionic acid(1)-

Definition

Arginine vasopressin, (beta-mercapto)beta,beta-cyclopentamethylenepropionic acid(1)- belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review a significant number of articles have been published on Arginine vasopressin, (beta-mercapto)beta,beta-cyclopentamethylenepropionic acid(1)-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅₁H₇₂N₁₄O₁₂S₂

Average Molecular Weight

1137.34

Monoisotopic Molecular Weight

1136.489556162

IUPAC Name

2-({1-[19-benzyl-16-(2-carbamoylethyl)-13-(carbamoylmethyl)-22-[(4-hydroxyphenyl)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

NC(=O)CCC1NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)CC2(CCCCC2)SSCC(NC(=O)C(CC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O

InChI Identifier

InChI=1S/C51H72N14O12S2/c52-39(67)18-17-33-44(72)63-36(25-40(53)68)47(75)64-37(49(77)65-22-8-12-38(65)48(76)61-32(11-7-21-57-50(55)56)43(71)58-27-41(54)69)28-78-79-51(19-5-2-6-20-51)26-42(70)59-34(24-30-13-15-31(66)16-14-30)45(73)62-35(46(74)60-33)23-29-9-3-1-4-10-29/h1,3-4,9-10,13-16,32-38,66H,2,5-8,11-12,17-28H2,(H2,52,67)(H2,53,68)(H2,54,69)(H,58,71)(H,59,70)(H,60,74)(H,61,76)(H,62,73)(H,63,72)(H,64,75)(H4,55,56,57)

InChI Key

MRYSKEUMROCLKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Guanidine
Organic disulfide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Organoheterocyclic compound
Carboximidamide
Azacycle
Polyol
Carbonyl group
Imine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Organic nitrogen 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	0.066 g/L	ALOGPS
logP	0.18	ALOGPS
logP	-4.5	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.48	ChemAxon
pKa (Strongest Basic)	11.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	437.91 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	290.34 m³·mol⁻¹	ChemAxon
Polarizability	115.3 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

HMDB0250812

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23203907

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13127205

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Arginine vasopressin, (beta-mercapto)beta,beta-cyclopentamethylenepropionic acid(1)- (CFc000230345)

MOL for CFc000230345 (Arginine vasopressin, (beta-mercapto)beta,beta-cyclopentamethylenepropionic acid(1)-)

3D MOL for CFc000230345 (Arginine vasopressin, (beta-mercapto)beta,beta-cyclopentamethylenepropionic acid(1)-)

3D SDF for CFc000230345 (Arginine vasopressin, (beta-mercapto)beta,beta-cyclopentamethylenepropionic acid(1)-)

3D-SDF for CFc000230345 (Arginine vasopressin, (beta-mercapto)beta,beta-cyclopentamethylenepropionic acid(1)-)

PDB for CFc000230345 (Arginine vasopressin, (beta-mercapto)beta,beta-cyclopentamethylenepropionic acid(1)-)

3D PDB for CFc000230345 (Arginine vasopressin, (beta-mercapto)beta,beta-cyclopentamethylenepropionic acid(1)-)

SMILES for CFc000230345 (Arginine vasopressin, (beta-mercapto)beta,beta-cyclopentamethylenepropionic acid(1)-)

INCHI for CFc000230345 (Arginine vasopressin, (beta-mercapto)beta,beta-cyclopentamethylenepropionic acid(1)-)

Structure for CFc000230345 (Arginine vasopressin, (beta-mercapto)beta,beta-cyclopentamethylenepropionic acid(1)-)

3D Structure for CFc000230345 (Arginine vasopressin, (beta-mercapto)beta,beta-cyclopentamethylenepropionic acid(1)-)