ChemFOnt: Showing chemical card for (2R)-2-[[(2R)-2-amino-3-(1-methoxycarbonylindol-3-yl)propanoyl]-[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]hexanoic acid (CFc000239571)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:45 UTC

Chemfont ID

CFc000239571

Molecule Identification

Common Name

(2R)-2-[[(2R)-2-amino-3-(1-methoxycarbonylindol-3-yl)propanoyl]-[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]hexanoic acid

Definition

(2R)-2-[[(2R)-2-amino-3-(1-methoxycarbonylindol-3-yl)propanoyl]-[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]hexanoic acid, also known as 2-(N-{2-amino-3-[1-(methoxycarbonyl)-1H-indol-3-yl]propanoyl}-2-{[(2,6-dimethylpiperidin-1-yl)(hydroxy)methylidene]amino}-4,4-dimethylpentanamido)hexanoate, 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 (2R)-2-[[(2R)-2-amino-3-(1-methoxycarbonylindol-3-yl)propanoyl]-[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]hexanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R)-2-[[(2R)-2-Amino-3-(1-methoxycarbonylindol-3-yl)propanoyl]-[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]hexanoate	Generator
2-(N-{2-amino-3-[1-(methoxycarbonyl)-1H-indol-3-yl]propanoyl}-2-{[(2,6-dimethylpiperidin-1-yl)(hydroxy)methylidene]amino}-4,4-dimethylpentanamido)hexanoate	HMDB

Chemical Formula

C₃₄H₅₁N₅O₇

Average Molecular Weight

641.81

Monoisotopic Molecular Weight

641.378849002

IUPAC Name

2-(N-{2-amino-3-[1-(methoxycarbonyl)-1H-indol-3-yl]propanoyl}-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanamido)hexanoic acid

Traditional Name

2-(N-{2-amino-3-[1-(methoxycarbonyl)indol-3-yl]propanoyl}-2-(2,6-dimethylpiperidine-1-carbonylamino)-4,4-dimethylpentanamido)hexanoic acid

CAS Registry Number

Not Available

SMILES

CCCCC(N(C(=O)C(N)CC1=CN(C(=O)OC)C2=CC=CC=C12)C(=O)C(CC(C)(C)C)NC(=O)N1C(C)CCCC1C)C(O)=O

InChI Identifier

InChI=1S/C34H51N5O7/c1-8-9-16-28(31(42)43)39(29(40)25(35)18-23-20-37(33(45)46-7)27-17-11-10-15-24(23)27)30(41)26(19-34(4,5)6)36-32(44)38-21(2)13-12-14-22(38)3/h10-11,15,17,20-22,25-26,28H,8-9,12-14,16,18-19,35H2,1-7H3,(H,36,44)(H,42,43)

InChI Key

LNGMSNLRAISCCZ-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
Leucine or derivatives
N-carbamoyl-alpha-amino acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Triptan
Indolecarboxylic acid derivative
Indolecarboxylic acid
Alpha-amino acid amide
3-alkylindole
Alpha-amino acid or derivatives
Piperidinecarboxamide
1-piperidinecarboxamide
Indole or derivatives
Indole
Medium-chain fatty acid
Pyrrole-1-carboxylic acid or derivatives
Aralkylamine
Heterocyclic fatty acid
Branched fatty acid
Amino fatty acid
Fatty acyl
Fatty acid
Benzenoid
Substituted pyrrole
Piperidine
Carboxylic acid imide, n-substituted
N-acyl-amine
Heteroaromatic compound
Pyrrole
Dicarboximide
Carboxylic acid imide
Amino acid
Urea
Carbonic acid derivative
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.0047 g/L	ALOGPS
logP	1.45	ALOGPS
logP	2.63	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	6.19	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	164.27 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	172.58 m³·mol⁻¹	ChemAxon
Polarizability	69.66 Å³	ChemAxon
Number of Rings	3	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

HMDB0260055

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44208877

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2R)-2-[[(2R)-2-amino-3-(1-methoxycarbonylindol-3-yl)propanoyl]-[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]hexanoic acid (CFc000239571)

MOL for CFc000239571 ((2R)-2-[[(2R)-2-amino-3-(1-methoxycarbonylindol-3-yl)propanoyl]-[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]hexanoic acid)

3D MOL for CFc000239571 ((2R)-2-[[(2R)-2-amino-3-(1-methoxycarbonylindol-3-yl)propanoyl]-[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]hexanoic acid)

3D SDF for CFc000239571 ((2R)-2-[[(2R)-2-amino-3-(1-methoxycarbonylindol-3-yl)propanoyl]-[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]hexanoic acid)

3D-SDF for CFc000239571 ((2R)-2-[[(2R)-2-amino-3-(1-methoxycarbonylindol-3-yl)propanoyl]-[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]hexanoic acid)

PDB for CFc000239571 ((2R)-2-[[(2R)-2-amino-3-(1-methoxycarbonylindol-3-yl)propanoyl]-[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]hexanoic acid)

3D PDB for CFc000239571 ((2R)-2-[[(2R)-2-amino-3-(1-methoxycarbonylindol-3-yl)propanoyl]-[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]hexanoic acid)

SMILES for CFc000239571 ((2R)-2-[[(2R)-2-amino-3-(1-methoxycarbonylindol-3-yl)propanoyl]-[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]hexanoic acid)

INCHI for CFc000239571 ((2R)-2-[[(2R)-2-amino-3-(1-methoxycarbonylindol-3-yl)propanoyl]-[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]hexanoic acid)

Structure for CFc000239571 ((2R)-2-[[(2R)-2-amino-3-(1-methoxycarbonylindol-3-yl)propanoyl]-[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]hexanoic acid)

3D Structure for CFc000239571 ((2R)-2-[[(2R)-2-amino-3-(1-methoxycarbonylindol-3-yl)propanoyl]-[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]hexanoic acid)