ChemFOnt: Showing chemical card for Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide (CFc000239114)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:13:55 UTC

Chemfont ID

CFc000239114

Molecule Identification

Common Name

Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide

Definition

Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide, also known as 3-[4-(n'-aminocarbamimidoyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalene-2-sulphonamido)propanamide, belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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 Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Benzenecarboximidate, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide	Generator
Benzenecarboximidate, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulphonyl)amino)-3-oxopropyl)-, hydrazide	Generator
Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulphonyl)amino)-3-oxopropyl)-, hydrazide	Generator
3-[4-(N'-aminocarbamimidoyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalene-2-sulphonamido)propanamide	HMDB

Chemical Formula

C₂₆H₃₁N₅O₃S

Average Molecular Weight

493.63

Monoisotopic Molecular Weight

493.214761052

IUPAC Name

3-[4-(N'-aminocarbamimidoyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalene-2-sulfonamido)propanamide

Traditional Name

3-[4-(N'-aminocarbamimidoyl)phenyl]-N-cyclopentyl-N-methyl-2-(naphthalene-2-sulfonamido)propanamide

CAS Registry Number

Not Available

SMILES

CN(C1CCCC1)C(=O)C(CC1=CC=C(C=C1)C(N)=NN)NS(=O)(=O)C1=CC2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)

InChI Key

ZPDICRPCOSQEDS-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Naphthalene sulfonic acid or derivatives
2-naphthalene sulfonic acid or derivatives
Naphthalene sulfonamide
2-naphthalene sulfonamide
Alpha-amino acid amide
Amphetamine or derivatives
Naphthalene
Monocyclic benzene moiety
Benzenoid
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid amidrazone
Hydrazone
Amidine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.0035 g/L	ALOGPS
logP	2.99	ALOGPS
logP	2.93	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	10.05	ChemAxon
pKa (Strongest Basic)	8.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.88 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	138.53 m³·mol⁻¹	ChemAxon
Polarizability	52.44 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0259597

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19471483

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20682826

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide (CFc000239114)

MOL for CFc000239114 (Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide)

3D MOL for CFc000239114 (Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide)

3D SDF for CFc000239114 (Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide)

3D-SDF for CFc000239114 (Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide)

PDB for CFc000239114 (Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide)

3D PDB for CFc000239114 (Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide)

SMILES for CFc000239114 (Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide)

INCHI for CFc000239114 (Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide)

Structure for CFc000239114 (Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide)

3D Structure for CFc000239114 (Benzenecarboximidic acid, 4-((2S)-3-(cyclopentylmethylamino)-2-((2-naphthalenylsulfonyl)amino)-3-oxopropyl)-, hydrazide)