ChemFOnt: Showing chemical card for 1-(beta-Mercapto-beta,beta-cyclopentamethylenepropionic acid)-2-(O-ethyl-tyr)-4-val-arginine vasopressin (CFc000230346)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:57:50 UTC

Chemfont ID

CFc000230346

Molecule Identification

Common Name

1-(beta-Mercapto-beta,beta-cyclopentamethylenepropionic acid)-2-(O-ethyl-tyr)-4-val-arginine vasopressin

Definition

2-{[(1-{19-benzyl-22-[(4-ethoxyphenyl)methyl]-12,15,18,21,24-pentahydroxy-13-[(C-hydroxycarbonimidoyl)methyl]-16-(propan-2-yl)-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]pentanimidic acid 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 very few articles have been published on 2-{[(1-{19-benzyl-22-[(4-ethoxyphenyl)methyl]-12,15,18,21,24-pentahydroxy-13-[(C-hydroxycarbonimidoyl)methyl]-16-(propan-2-yl)-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]pentanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[(1-{19-benzyl-22-[(4-ethoxyphenyl)methyl]-12,15,18,21,24-pentahydroxy-13-[(C-hydroxycarbonimidoyl)methyl]-16-(propan-2-yl)-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
1-(b-Mercapto-b,b-cyclopentamethylenepropionate)-2-(O-ethyl-tyr)-4-val-arginine vasopressin	Generator
1-(b-Mercapto-b,b-cyclopentamethylenepropionic acid)-2-(O-ethyl-tyr)-4-val-arginine vasopressin	Generator
1-(beta-Mercapto-beta,beta-cyclopentamethylenepropionate)-2-(O-ethyl-tyr)-4-val-arginine vasopressin	Generator
1-(Β-mercapto-β,β-cyclopentamethylenepropionate)-2-(O-ethyl-tyr)-4-val-arginine vasopressin	Generator
1-(Β-mercapto-β,β-cyclopentamethylenepropionic acid)-2-(O-ethyl-tyr)-4-val-arginine vasopressin	Generator

Chemical Formula

C₅₃H₇₇N₁₃O₁₁S₂

Average Molecular Weight

1136.4

Monoisotopic Molecular Weight

1135.530692699

IUPAC Name

2-({1-[19-benzyl-13-(carbamoylmethyl)-22-[(4-ethoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-16-(propan-2-yl)-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

2-({1-[19-benzyl-13-(carbamoylmethyl)-22-[(4-ethoxyphenyl)methyl]-16-isopropyl-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

CAS Registry Number

Not Available

SMILES

CCOC1=CC=C(CC2NC(=O)CC3(CCCCC3)SSCC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC3=CC=CC=C3)NC2=O)C(C)C)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O)C=C1

InChI Identifier

InChI=1S/C53H77N13O11S2/c1-4-77-34-19-17-33(18-20-34)26-36-46(71)62-37(25-32-13-7-5-8-14-32)48(73)65-44(31(2)3)50(75)63-38(27-41(54)67)47(72)64-39(30-78-79-53(28-43(69)60-36)21-9-6-10-22-53)51(76)66-24-12-16-40(66)49(74)61-35(15-11-23-58-52(56)57)45(70)59-29-42(55)68/h5,7-8,13-14,17-20,31,35-40,44H,4,6,9-12,15-16,21-30H2,1-3H3,(H2,54,67)(H2,55,68)(H,59,70)(H,60,69)(H,61,74)(H,62,71)(H,63,75)(H,64,72)(H,65,73)(H4,56,57,58)

InChI Key

SDFJYGJKEXYVCG-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
Phenoxy compound
N-acylpyrrolidine
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Cyclic carboximidic acid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Guanidine
Organic disulfide
Polyol
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Carboximidic acid
Carboximidic acid derivative
Organoheterocyclic compound
Ether
Organooxygen compound
Organic oxide
Organic oxygen compound
Imine
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
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	0.02 g/L	ALOGPS
logP	1.2	ALOGPS
logP	-1.8	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.74	ChemAxon
pKa (Strongest Basic)	11.45	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	383.82 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	295.95 m³·mol⁻¹	ChemAxon
Polarizability	117.55 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

HMDB0250813

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23220406

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13127208

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-(beta-Mercapto-beta,beta-cyclopentamethylenepropionic acid)-2-(O-ethyl-tyr)-4-val-arginine vasopressin (CFc000230346)

MOL for CFc000230346 (1-(beta-Mercapto-beta,beta-cyclopentamethylenepropionic acid)-2-(O-ethyl-tyr)-4-val-arginine vasopressin)

3D MOL for CFc000230346 (1-(beta-Mercapto-beta,beta-cyclopentamethylenepropionic acid)-2-(O-ethyl-tyr)-4-val-arginine vasopressin)

3D SDF for CFc000230346 (1-(beta-Mercapto-beta,beta-cyclopentamethylenepropionic acid)-2-(O-ethyl-tyr)-4-val-arginine vasopressin)

3D-SDF for CFc000230346 (1-(beta-Mercapto-beta,beta-cyclopentamethylenepropionic acid)-2-(O-ethyl-tyr)-4-val-arginine vasopressin)

PDB for CFc000230346 (1-(beta-Mercapto-beta,beta-cyclopentamethylenepropionic acid)-2-(O-ethyl-tyr)-4-val-arginine vasopressin)

3D PDB for CFc000230346 (1-(beta-Mercapto-beta,beta-cyclopentamethylenepropionic acid)-2-(O-ethyl-tyr)-4-val-arginine vasopressin)

SMILES for CFc000230346 (1-(beta-Mercapto-beta,beta-cyclopentamethylenepropionic acid)-2-(O-ethyl-tyr)-4-val-arginine vasopressin)

INCHI for CFc000230346 (1-(beta-Mercapto-beta,beta-cyclopentamethylenepropionic acid)-2-(O-ethyl-tyr)-4-val-arginine vasopressin)

Structure for CFc000230346 (1-(beta-Mercapto-beta,beta-cyclopentamethylenepropionic acid)-2-(O-ethyl-tyr)-4-val-arginine vasopressin)

3D Structure for CFc000230346 (1-(beta-Mercapto-beta,beta-cyclopentamethylenepropionic acid)-2-(O-ethyl-tyr)-4-val-arginine vasopressin)