ChemFOnt: Showing chemical card for 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (CFc000229907)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:57:01 UTC

Chemfont ID

CFc000229907

Molecule Identification

Common Name

2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

Definition

2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetate	Generator

Chemical Formula

C₃₀H₃₉N₅O₆

Average Molecular Weight

565.671

Monoisotopic Molecular Weight

565.290033996

IUPAC Name

2-[(1-{2-[({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}methyl)amino]-3-phenylpropanoyl}pyrrolidin-2-yl)formamido]acetic acid

Traditional Name

[(1-{2-[({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}methyl)amino]-3-phenylpropanoyl}pyrrolidin-2-yl)formamido]acetic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C30H39N5O6/c31-24(16-21-10-12-23(36)13-11-21)29(40)34-14-4-8-22(34)18-32-25(17-20-6-2-1-3-7-20)30(41)35-15-5-9-26(35)28(39)33-19-27(37)38/h1-3,6-7,10-13,22,24-26,32,36H,4-5,8-9,14-19,31H2,(H,33,39)(H,37,38)

InChI Key

NQIQNYXFRNTZPC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Proline or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Azacycle
Organoheterocyclic compound
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Organic oxide
Amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	0.17 g/L	ALOGPS
logP	0.36	ALOGPS
logP	-1.8	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.33	ChemAxon
pKa (Strongest Basic)	8.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	165.3 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	151.64 m³·mol⁻¹	ChemAxon
Polarizability	58.72 Å³	ChemAxon
Number of Rings	4	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

HMDB0250373

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26502864

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53462224

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (CFc000229907)

MOL for CFc000229907 (2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid)

3D MOL for CFc000229907 (2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid)

3D SDF for CFc000229907 (2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid)

3D-SDF for CFc000229907 (2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid)

PDB for CFc000229907 (2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid)

3D PDB for CFc000229907 (2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid)

SMILES for CFc000229907 (2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid)

INCHI for CFc000229907 (2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid)

Structure for CFc000229907 (2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid)

3D Structure for CFc000229907 (2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid)