ChemFOnt: Showing chemical card for (2E)-5-[(E)-1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-(2-oxoethanesulfonyl)pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid (CFc000126043)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:53:08 UTC

Chemfont ID

CFc000126043

Molecule Identification

Common Name

(2E)-5-[(E)-1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-(2-oxoethanesulfonyl)pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid

Definition

(2E)-5-[(E)-1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-(2-oxoethanesulfonyl)pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on (2E)-5-[(E)-1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-(2-oxoethanesulfonyl)pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-5-[(e)-1-[2-(9-Amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-(2-oxoethanesulfonyl)pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoate	Generator
(2E)-5-[(e)-1-[2-(9-Amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-(2-oxoethanesulphonyl)pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoate	Generator
(2E)-5-[(e)-1-[2-(9-Amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-(2-oxoethanesulphonyl)pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid	Generator

Chemical Formula

C₃₀H₄₁N₃O₁₁S

Average Molecular Weight

651.73

Monoisotopic Molecular Weight

651.246180326

IUPAC Name

(2E)-5-[(E)-1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-(2-oxoethanesulfonyl)pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid

Traditional Name

(2E)-5-[(E)-1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-(2-oxoethanesulfonyl)pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]C(CN)=C([H])C(C)=C([H])C(O)CC(=O)CC1=NC(=CO1)C(=O)N1CCC(C1C(=O)OC(C(C)C)C(C)C(\[H])=C(/[H])C(O)=O)S(=O)(=O)CC=O

InChI Identifier

InChI=1S/C30H41N3O11S/c1-18(2)28(20(4)7-8-26(37)38)44-30(40)27-24(45(41,42)13-12-34)9-11-33(27)29(39)23-17-43-25(32-23)16-22(36)15-21(35)14-19(3)6-5-10-31/h5-8,12,14,17-18,20-21,24,27-28,35H,9-11,13,15-16,31H2,1-4H3,(H,37,38)/b6-5?,8-7+,19-14?

InChI Key

XJQNCAJEOZRGGQ-PZSCTWLSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha-amino acid
Proline or derivatives
2-heteroaryl carboxamide
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Medium-chain fatty acid
2,4-disubstituted 1,3-oxazole
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Unsaturated fatty acid
Beta-hydroxy ketone
Heteroaromatic compound
Oxazole
Azole
Tertiary carboxylic acid amide
Pyrrolidine
Sulfonyl
Sulfone
Amino acid
Carboxylic acid ester
Secondary alcohol
Ketone
Carboxamide group
Oxacycle
Azacycle
Carboxylic acid
Organoheterocyclic compound
Primary amine
Organic oxygen compound
Aldehyde
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organosulfur compound
Organooxygen compound
Primary aliphatic amine
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145634)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.065 g/L	ALOGPS
logP	-0.41	ALOGPS
logP	-1.8	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.85	ChemAxon
pKa (Strongest Basic)	9.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	224.47 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	163.93 m³·mol⁻¹	ChemAxon
Polarizability	64.79 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0145634

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2E)-5-[(E)-1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-(2-oxoethanesulfonyl)pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid (CFc000126043)

MOL for CFc000126043 ((2E)-5-[(E)-1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-(2-oxoethanesulfonyl)pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

3D MOL for CFc000126043 ((2E)-5-[(E)-1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-(2-oxoethanesulfonyl)pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

3D SDF for CFc000126043 ((2E)-5-[(E)-1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-(2-oxoethanesulfonyl)pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

3D-SDF for CFc000126043 ((2E)-5-[(E)-1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-(2-oxoethanesulfonyl)pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

PDB for CFc000126043 ((2E)-5-[(E)-1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-(2-oxoethanesulfonyl)pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

3D PDB for CFc000126043 ((2E)-5-[(E)-1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-(2-oxoethanesulfonyl)pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

SMILES for CFc000126043 ((2E)-5-[(E)-1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-(2-oxoethanesulfonyl)pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

INCHI for CFc000126043 ((2E)-5-[(E)-1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-(2-oxoethanesulfonyl)pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

Structure for CFc000126043 ((2E)-5-[(E)-1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-(2-oxoethanesulfonyl)pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

3D Structure for CFc000126043 ((2E)-5-[(E)-1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-(2-oxoethanesulfonyl)pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)