ChemFOnt: Showing chemical card for (2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid (CFc000237046)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:05 UTC

Chemfont ID

CFc000237046

Molecule Identification

Common Name

(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid

Definition

5-carbamimidamido-2-{[2-(2,2-diphenylethoxy)-1-hydroxyethylidene]amino}pentanoic acid belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 5-carbamimidamido-2-{[2-(2,2-diphenylethoxy)-1-hydroxyethylidene]amino}pentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Carbamimidamido-2-{[2-(2,2-diphenylethoxy)-1-hydroxyethylidene]amino}pentanoate	Generator
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoate	Generator

Chemical Formula

C₂₂H₂₈N₄O₄

Average Molecular Weight

412.49

Monoisotopic Molecular Weight

412.211055398

IUPAC Name

5-[(diaminomethylidene)amino]-2-[2-(2,2-diphenylethoxy)acetamido]pentanoic acid

Traditional Name

5-[(diaminomethylidene)amino]-2-[2-(2,2-diphenylethoxy)acetamido]pentanoic acid

CAS Registry Number

Not Available

SMILES

NC(N)=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C22H28N4O4/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)

InChI Key

RRKKJYBCPXAJAO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.012 g/L	ALOGPS
logP	1.7	ALOGPS
logP	-0.031	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	11.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	140.03 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	113.46 m³·mol⁻¹	ChemAxon
Polarizability	44.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257522

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4982

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5167

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid (CFc000237046)

MOL for CFc000237046 ((2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid)

3D MOL for CFc000237046 ((2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid)

3D SDF for CFc000237046 ((2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid)

3D-SDF for CFc000237046 ((2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid)

PDB for CFc000237046 ((2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid)

3D PDB for CFc000237046 ((2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid)

SMILES for CFc000237046 ((2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid)

INCHI for CFc000237046 ((2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid)

Structure for CFc000237046 ((2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid)

3D Structure for CFc000237046 ((2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid)