ChemFOnt: Showing chemical card for Nicotinic acid-tyr-(N(sigma)-benzyloxycarbonyl-arg)lys-his-pro-ile-OH (CFc000229390)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:03 UTC

Chemfont ID

CFc000229390

Molecule Identification

Common Name

Nicotinic acid-tyr-(N(sigma)-benzyloxycarbonyl-arg)lys-his-pro-ile-OH

Definition

Nicotinic acid-tyr-(N(sigma)-benzyloxycarbonyl-arg)lys-his-pro-ile-OH 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 Nicotinic acid-tyr-(N(sigma)-benzyloxycarbonyl-arg)lys-his-pro-ile-OH.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Nicotinate-tyr-(N(sigma)-benzyloxycarbonyl-arg)lys-his-pro-ile-OH	Generator
Nicotinic acid-tyrosyl-(N(sigma)-benzyloxycarbonyl-arginyl)lysyl-histidyl-prolyl-isoleucine-OH	MeSH

Chemical Formula

C₅₂H₆₉N₁₃O₁₁

Average Molecular Weight

1052.204

Monoisotopic Molecular Weight

1051.523950094

IUPAC Name

2-[(1-{2-[6-(2-{[(benzyloxy)carbonyl]amino}-5-[(diaminomethylidene)amino]pentanamido)-2-[3-(4-hydroxyphenyl)-2-[(pyridin-3-yl)formamido]propanamido]hexanamido]-3-(1H-imidazol-5-yl)propanoyl}pyrrolidin-2-yl)formamido]-3-methylpentanoic acid

Traditional Name

2-[(1-{2-[6-(2-{[(benzyloxy)carbonyl]amino}-5-[(diaminomethylidene)amino]pentanamido)-2-[3-(4-hydroxyphenyl)-2-(pyridin-3-ylformamido)propanamido]hexanamido]-3-(3H-imidazol-4-yl)propanoyl}pyrrolidin-2-yl)formamido]-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1)NC(=O)C(CCCCNC(=O)C(CCCN=C(N)N)NC(=O)OCC1=CC=CC=C1)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1=CN=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C52H69N13O11/c1-3-32(2)43(50(73)74)64-48(71)42-17-11-25-65(42)49(72)41(27-36-29-56-31-59-36)62-46(69)39(60-47(70)40(26-33-18-20-37(66)21-19-33)61-44(67)35-14-9-22-55-28-35)15-7-8-23-57-45(68)38(16-10-24-58-51(53)54)63-52(75)76-30-34-12-5-4-6-13-34/h4-6,9,12-14,18-22,28-29,31-32,38-43,66H,3,7-8,10-11,15-17,23-27,30H2,1-2H3,(H,56,59)(H,57,68)(H,60,70)(H,61,67)(H,62,69)(H,63,75)(H,64,71)(H,73,74)(H4,53,54,58)

InChI Key

UXGNARZDONUMMK-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
Tyrosine or derivatives
Phenylalanine or derivatives
Histidine or derivatives
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Proline or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Benzyloxycarbonyl
Amphetamine or derivatives
Alpha-amino acid or derivatives
Nicotinamide
Pyridine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
N-acylpyrrolidine
Imidazolyl carboxylic acid derivative
Pyrrolidine carboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Pyridine
Pyrrolidine
Tertiary carboxylic acid amide
Carbamic acid ester
Azole
Heteroaromatic compound
Imidazole
Secondary carboxylic acid amide
Carboxamide group
Guanidine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboximidamide
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.011 g/L	ALOGPS
logP	1.73	ALOGPS
logP	-1.2	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	10.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	367.64 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	276.51 m³·mol⁻¹	ChemAxon
Polarizability	110.63 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

HMDB0249856

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3651492

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4452482

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Nicotinic acid-tyr-(N(sigma)-benzyloxycarbonyl-arg)lys-his-pro-ile-OH (CFc000229390)

MOL for CFc000229390 (Nicotinic acid-tyr-(N(sigma)-benzyloxycarbonyl-arg)lys-his-pro-ile-OH)

3D MOL for CFc000229390 (Nicotinic acid-tyr-(N(sigma)-benzyloxycarbonyl-arg)lys-his-pro-ile-OH)

3D SDF for CFc000229390 (Nicotinic acid-tyr-(N(sigma)-benzyloxycarbonyl-arg)lys-his-pro-ile-OH)

3D-SDF for CFc000229390 (Nicotinic acid-tyr-(N(sigma)-benzyloxycarbonyl-arg)lys-his-pro-ile-OH)

PDB for CFc000229390 (Nicotinic acid-tyr-(N(sigma)-benzyloxycarbonyl-arg)lys-his-pro-ile-OH)

3D PDB for CFc000229390 (Nicotinic acid-tyr-(N(sigma)-benzyloxycarbonyl-arg)lys-his-pro-ile-OH)

SMILES for CFc000229390 (Nicotinic acid-tyr-(N(sigma)-benzyloxycarbonyl-arg)lys-his-pro-ile-OH)

INCHI for CFc000229390 (Nicotinic acid-tyr-(N(sigma)-benzyloxycarbonyl-arg)lys-his-pro-ile-OH)

Structure for CFc000229390 (Nicotinic acid-tyr-(N(sigma)-benzyloxycarbonyl-arg)lys-his-pro-ile-OH)

3D Structure for CFc000229390 (Nicotinic acid-tyr-(N(sigma)-benzyloxycarbonyl-arg)lys-his-pro-ile-OH)