ChemFOnt: Showing chemical card for N-[(2S)-4-Methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (phenylmethyl) ester (CFc000234221)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:04:55 UTC

Chemfont ID

CFc000234221

Molecule Identification

Common Name

N-[(2S)-4-Methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (phenylmethyl) ester

Definition

Z-Leu-Leu-Norvalinal, also known as Z-LLNV, 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 Z-Leu-Leu-Norvalinal.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CBZ-Leu-leu-norvalinal	HMDB
N-Carbobenzoxyl-L-leucinyl-L-leucinyl-L-norvalinal	HMDB
Z-LLNV	HMDB
ZLLnVal	HMDB
Benzyloxycarbonyl-leucyl-leucyl-norvalinal	HMDB
Carbobenzoxy-leucyl-leucyl-norvalinal	HMDB
Carbobenzoxyl-leucinyl-leucinyl-norvalinal-H	HMDB
Carbobenzyloxy-LLNV aldehyde	HMDB
Carbobenzyloxy-leucyl-leucyl-norvalinal	HMDB
2-[(2-{[(benzyloxy)(hydroxy)methylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-4-methyl-N-(1-oxopentan-2-yl)pentanimidate	HMDB

Chemical Formula

C₂₅H₃₉N₃O₅

Average Molecular Weight

461.603

Monoisotopic Molecular Weight

461.288971368

IUPAC Name

benzyl N-[3-methyl-1-({3-methyl-1-[(1-oxopentan-2-yl)carbamoyl]butyl}carbamoyl)butyl]carbamate

Traditional Name

benzyl N-[3-methyl-1-({3-methyl-1-[(1-oxopentan-2-yl)carbamoyl]butyl}carbamoyl)butyl]carbamate

CAS Registry Number

Not Available

SMILES

CCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)C=O

InChI Identifier

InChI=1S/C25H39N3O5/c1-6-10-20(15-29)26-23(30)21(13-17(2)3)27-24(31)22(14-18(4)5)28-25(32)33-16-19-11-8-7-9-12-19/h7-9,11-12,15,17-18,20-22H,6,10,13-14,16H2,1-5H3,(H,26,30)(H,27,31)(H,28,32)

InChI Key

QEJRGURBLQWEOU-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-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Benzyloxycarbonyl
Monocyclic benzene moiety
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Carbamic acid ester
Secondary carboxylic acid amide
Carboxamide group
Aldehyde
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0061 g/L	ALOGPS
logP	2.89	ALOGPS
logP	3.83	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.6 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	126.32 m³·mol⁻¹	ChemAxon
Polarizability	51.31 Å³	ChemAxon
Number of Rings	1	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

HMDB0244548

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11248947

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22235288

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-[(2S)-4-Methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (phenylmethyl) ester (CFc000234221)

MOL for CFc000234221 (N-[(2S)-4-Methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (phenylmethyl) ester)

3D MOL for CFc000234221 (N-[(2S)-4-Methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (phenylmethyl) ester)

3D SDF for CFc000234221 (N-[(2S)-4-Methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (phenylmethyl) ester)

3D-SDF for CFc000234221 (N-[(2S)-4-Methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (phenylmethyl) ester)

PDB for CFc000234221 (N-[(2S)-4-Methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (phenylmethyl) ester)

3D PDB for CFc000234221 (N-[(2S)-4-Methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (phenylmethyl) ester)

SMILES for CFc000234221 (N-[(2S)-4-Methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (phenylmethyl) ester)

INCHI for CFc000234221 (N-[(2S)-4-Methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (phenylmethyl) ester)

Structure for CFc000234221 (N-[(2S)-4-Methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (phenylmethyl) ester)

3D Structure for CFc000234221 (N-[(2S)-4-Methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (phenylmethyl) ester)