ChemFOnt: Showing chemical card for 2-[[3-Cyclohexyl-1-[2-[3-(diaminomethylideneamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]acetic acid (CFc000227397)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:25 UTC

Chemfont ID

CFc000227397

Molecule Identification

Common Name

2-[[3-Cyclohexyl-1-[2-[3-(diaminomethylideneamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]acetic acid

Definition

H-314-27, also known as inogatran, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on H-314-27.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Inogatran	MeSH
N-(2-(2-(((3-((Aminoiminomethyl)amino)propyl)amino)carbonyl)-1-piperidinyl)-1-(cyclohexylmethyl)-2-oxo-ethyl)glycine	MeSH
2-[[3-Cyclohexyl-1-[2-[3-(diaminomethylideneamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]acetate	Generator

Chemical Formula

C₂₁H₃₈N₆O₄

Average Molecular Weight

438.573

Monoisotopic Molecular Weight

438.295453728

IUPAC Name

2-({3-cyclohexyl-1-[2-({3-[(diaminomethylidene)amino]propyl}carbamoyl)piperidin-1-yl]-1-oxopropan-2-yl}amino)acetic acid

Traditional Name

({3-cyclohexyl-1-[2-({3-[(diaminomethylidene)amino]propyl}carbamoyl)piperidin-1-yl]-1-oxopropan-2-yl}amino)acetic acid

CAS Registry Number

Not Available

SMILES

NC(N)=NCCCNC(=O)C1CCCCN1C(=O)C(CC1CCCCC1)NCC(O)=O

InChI Identifier

InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)

InChI Key

CDPROXZBMHOBTQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Alpha-amino acid amide
Alpha-amino acid
Alpha-amino acid or derivatives
N-acyl-piperidine
2-piperidinecarboxamide
Piperidinecarboxamide
Piperidine
Tertiary carboxylic acid amide
Amino acid
Amino acid or derivatives
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Azacycle
Carboxylic acid
Secondary aliphatic amine
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Secondary amine
Organic oxygen compound
Organic oxide
Amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	0.16 g/L	ALOGPS
logP	-0.44	ALOGPS
logP	-1.7	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	11.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	163.14 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	116.57 m³·mol⁻¹	ChemAxon
Polarizability	48.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0253487

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3825358

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4635113

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[[3-Cyclohexyl-1-[2-[3-(diaminomethylideneamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]acetic acid (CFc000227397)

MOL for CFc000227397 (2-[[3-Cyclohexyl-1-[2-[3-(diaminomethylideneamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]acetic acid)

3D MOL for CFc000227397 (2-[[3-Cyclohexyl-1-[2-[3-(diaminomethylideneamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]acetic acid)

3D SDF for CFc000227397 (2-[[3-Cyclohexyl-1-[2-[3-(diaminomethylideneamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]acetic acid)

3D-SDF for CFc000227397 (2-[[3-Cyclohexyl-1-[2-[3-(diaminomethylideneamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]acetic acid)

PDB for CFc000227397 (2-[[3-Cyclohexyl-1-[2-[3-(diaminomethylideneamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]acetic acid)

3D PDB for CFc000227397 (2-[[3-Cyclohexyl-1-[2-[3-(diaminomethylideneamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]acetic acid)

SMILES for CFc000227397 (2-[[3-Cyclohexyl-1-[2-[3-(diaminomethylideneamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]acetic acid)

INCHI for CFc000227397 (2-[[3-Cyclohexyl-1-[2-[3-(diaminomethylideneamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]acetic acid)

Structure for CFc000227397 (2-[[3-Cyclohexyl-1-[2-[3-(diaminomethylideneamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]acetic acid)

3D Structure for CFc000227397 (2-[[3-Cyclohexyl-1-[2-[3-(diaminomethylideneamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]acetic acid)