ChemFOnt: Showing chemical card for 4-Amino-5-[[2-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]acetyl]amino]-5-oxopentanoic acid (CFc000232235)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:01:15 UTC

Chemfont ID

CFc000232235

Molecule Identification

Common Name

4-Amino-5-[[2-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]acetyl]amino]-5-oxopentanoic acid

Definition

4-Amino-5-[[2-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]acetyl]amino]-5-oxopentanoic acid belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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 4-Amino-5-[[2-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]acetyl]amino]-5-oxopentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Amino-5-[[2-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]acetyl]amino]-5-oxopentanoate	Generator

Chemical Formula

C₁₄H₂₅ClN₆O₅

Average Molecular Weight

392.84

Monoisotopic Molecular Weight

392.1574956

IUPAC Name

4-amino-5-[2-({1-chloro-6-[(diaminomethylidene)amino]-2-oxohexan-3-yl}amino)acetamido]-5-oxopentanoic acid

Traditional Name

4-amino-5-[2-({1-chloro-6-[(diaminomethylidene)amino]-2-oxohexan-3-yl}amino)acetamido]-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCC(O)=O)C(=O)NC(=O)CNC(CCCN=C(N)N)C(=O)CCl

InChI Identifier

InChI=1S/C14H25ClN6O5/c15-6-10(22)9(2-1-5-19-14(17)18)20-7-11(23)21-13(26)8(16)3-4-12(24)25/h8-9,20H,1-7,16H2,(H,24,25)(H4,17,18,19)(H,21,23,26)

InChI Key

XBPBJFWGYUJISD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
Amino fatty acid
Halogenated fatty acid
Fatty acyl
Fatty acid
Alpha-haloketone
Alpha-chloroketone
Alpha-aminoketone
Guanidine
Amino acid
Ketone
N-acylimine
Carboxylic acid
Secondary aliphatic amine
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organohalogen compound
Organic nitrogen compound
Primary aliphatic amine
Alkyl halide
Imine
Hydrocarbon derivative
Organic oxide
Alkyl chloride
Organochloride
Organonitrogen compound
Organooxygen compound
Primary amine
Amine
Organic oxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.23 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-3.9	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.69	ChemAxon
pKa (Strongest Basic)	11.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	202.99 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	92.83 m³·mol⁻¹	ChemAxon
Polarizability	38.6 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0252706

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28551044

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57352181

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Amino-5-[[2-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]acetyl]amino]-5-oxopentanoic acid (CFc000232235)

MOL for CFc000232235 (4-Amino-5-[[2-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]acetyl]amino]-5-oxopentanoic acid)

3D MOL for CFc000232235 (4-Amino-5-[[2-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]acetyl]amino]-5-oxopentanoic acid)

3D SDF for CFc000232235 (4-Amino-5-[[2-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]acetyl]amino]-5-oxopentanoic acid)

3D-SDF for CFc000232235 (4-Amino-5-[[2-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]acetyl]amino]-5-oxopentanoic acid)

PDB for CFc000232235 (4-Amino-5-[[2-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]acetyl]amino]-5-oxopentanoic acid)

3D PDB for CFc000232235 (4-Amino-5-[[2-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]acetyl]amino]-5-oxopentanoic acid)

SMILES for CFc000232235 (4-Amino-5-[[2-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]acetyl]amino]-5-oxopentanoic acid)

INCHI for CFc000232235 (4-Amino-5-[[2-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]acetyl]amino]-5-oxopentanoic acid)

Structure for CFc000232235 (4-Amino-5-[[2-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]acetyl]amino]-5-oxopentanoic acid)

3D Structure for CFc000232235 (4-Amino-5-[[2-[[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]acetyl]amino]-5-oxopentanoic acid)