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-(ethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid (CFc000126044)

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

CFc000126044

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-(ethylamino)ethanesulfonyl]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-(ethylamino)ethanesulfonyl]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-(ethylamino)ethanesulfonyl]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-(ethylamino)ethanesulfonyl]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-(ethylamino)ethanesulphonyl]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-(ethylamino)ethanesulphonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid	Generator

Chemical Formula

C₃₂H₄₈N₄O₁₀S

Average Molecular Weight

680.81

Monoisotopic Molecular Weight

680.309114936

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-(ethylamino)ethanesulfonyl]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-(ethylamino)ethanesulfonyl]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)CCNCC

InChI Identifier

InChI=1S/C32H48N4O10S/c1-6-34-13-15-47(43,44)26-11-14-36(29(26)32(42)46-30(20(2)3)22(5)9-10-28(39)40)31(41)25-19-45-27(35-25)18-24(38)17-23(37)16-21(4)8-7-12-33/h7-10,16,19-20,22-23,26,29-30,34,37H,6,11-15,17-18,33H2,1-5H3,(H,39,40)/b8-7?,10-9+,21-16?

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145635)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.052 g/L	ALOGPS
logP	-0.19	ALOGPS
logP	-1.7	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	9.51	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	219.43 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	176 m³·mol⁻¹	ChemAxon
Polarizability	70.63 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

HMDB0145635

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-(ethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid (CFc000126044)

MOL for CFc000126044 ((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-(ethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

3D MOL for CFc000126044 ((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-(ethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

3D SDF for CFc000126044 ((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-(ethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

3D-SDF for CFc000126044 ((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-(ethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

PDB for CFc000126044 ((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-(ethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

3D PDB for CFc000126044 ((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-(ethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

SMILES for CFc000126044 ((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-(ethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

INCHI for CFc000126044 ((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-(ethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

Structure for CFc000126044 ((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-(ethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

3D Structure for CFc000126044 ((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-(ethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)