ChemFOnt: Showing chemical card for 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)- (CFc000224163)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:24 UTC

Chemfont ID

CFc000224163

Molecule Identification

Common Name

2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-

Definition

2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-, also known as N-[3-hydroxy-5-({hydroxy[(pyridin-3-yl)methoxy]methylidene}amino)-1,6-diphenylhexan-2-yl]-2-({hydroxy[(pyridin-2-yl)methoxy]methylidene}amino)-3-methylbutanimidate, belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[3-Hydroxy-5-({hydroxy[(pyridin-3-yl)methoxy]methylidene}amino)-1,6-diphenylhexan-2-yl]-2-({hydroxy[(pyridin-2-yl)methoxy]methylidene}amino)-3-methylbutanimidate	HMDB

Chemical Formula

C₃₇H₄₃N₅O₆

Average Molecular Weight

653.78

Monoisotopic Molecular Weight

653.321334125

IUPAC Name

(pyridin-2-yl)methyl N-(1-{[3-hydroxy-1,6-diphenyl-5-({[(pyridin-3-yl)methoxy]carbonyl}amino)hexan-2-yl]carbamoyl}-2-methylpropyl)carbamate

Traditional Name

pyridin-2-ylmethyl N-{1-[(3-hydroxy-1,6-diphenyl-5-{[(pyridin-3-ylmethoxy)carbonyl]amino}hexan-2-yl)carbamoyl]-2-methylpropyl}carbamate

CAS Registry Number

Not Available

SMILES

CC(C)C(NC(=O)OCC1=CC=CC=N1)C(=O)NC(CC1=CC=CC=C1)C(O)CC(CC1=CC=CC=C1)NC(=O)OCC1=CN=CC=C1

InChI Identifier

InChI=1S/C37H43N5O6/c1-26(2)34(42-37(46)48-25-30-17-9-10-19-39-30)35(44)41-32(21-28-14-7-4-8-15-28)33(43)22-31(20-27-12-5-3-6-13-27)40-36(45)47-24-29-16-11-18-38-23-29/h3-19,23,26,31-34,43H,20-22,24-25H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)

InChI Key

SSIBMWPFXYSVEK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Pyridine
Benzenoid
Heteroaromatic compound
Carbamic acid ester
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic nitrogen compound
Organic oxygen 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	0.0021 g/L	ALOGPS
logP	3.12	ALOGPS
logP	4.48	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.06	ChemAxon
pKa (Strongest Basic)	4.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.77 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	179.59 m³·mol⁻¹	ChemAxon
Polarizability	70.54 Å³	ChemAxon
Number of Rings	4	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

HMDB0244627

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10633590

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21885674

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)- (CFc000224163)

MOL for CFc000224163 (2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-)

3D MOL for CFc000224163 (2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-)

3D SDF for CFc000224163 (2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-)

3D-SDF for CFc000224163 (2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-)

PDB for CFc000224163 (2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-)

3D PDB for CFc000224163 (2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-)

SMILES for CFc000224163 (2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-)

INCHI for CFc000224163 (2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-)

Structure for CFc000224163 (2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-)

3D Structure for CFc000224163 (2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-)