ChemFOnt: Showing chemical card for 2-(9-{[(2E)-5-[(E)-(3R)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-1-hydroxy-4,6-dimethylhept-2-en-1-ylidene]amino}-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carboxylic acid (CFc000125996)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:53:03 UTC

Chemfont ID

CFc000125996

Molecule Identification

Common Name

Definition

2-(9-{[(2E)-5-[(E)-(3R)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-1-hydroxy-4,6-dimethylhept-2-en-1-ylidene]amino}-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carboxylic acid belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review very few articles have been published on 2-(9-{[(2E)-5-[(E)-(3R)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-1-hydroxy-4,6-dimethylhept-2-en-1-ylidene]amino}-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(9-{[(2E)-5-[(e)-(3R)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-1-hydroxy-4,6-dimethylhept-2-en-1-ylidene]amino}-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carboxylate	Generator
2-(9-{[(2E)-5-[(e)-(3R)-3-[2-(diethylamino)ethanesulphonyl]pyrrolidine-2-carbonyloxy]-1-hydroxy-4,6-dimethylhept-2-en-1-ylidene]amino}-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carboxylate	Generator
2-(9-{[(2E)-5-[(e)-(3R)-3-[2-(diethylamino)ethanesulphonyl]pyrrolidine-2-carbonyloxy]-1-hydroxy-4,6-dimethylhept-2-en-1-ylidene]amino}-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carboxylic acid	Generator

Chemical Formula

C₃₄H₅₂N₄O₁₀S

Average Molecular Weight

708.87

Monoisotopic Molecular Weight

708.340415064

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(CN=C(O)C(\[H])=C(/[H])C([H])(C)C([H])(OC(=O)C1([H])NCC[C@@]1([H])S(=O)(=O)CCN(CC)CC)C(C)C)=C([H])C(C)=C([H])C([H])(O)CC(=O)CC1=NC(=CO1)C(O)=O

InChI Identifier

InChI=1S/C34H52N4O10S/c1-7-38(8-2)16-17-49(45,46)28-13-15-36-31(28)34(44)48-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-37-27(21-47-30)33(42)43/h9-12,18,21-22,24-25,28,31-32,36,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)(H,42,43)/b10-9?,12-11+,23-18?/t24?,25?,28-,31?,32?/m1/s1

InChI Key

MVEAWGATSBJNSD-AYQMKBHUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Proline or derivatives
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
2,4-disubstituted 1,3-oxazole
Beta-hydroxy ketone
Dicarboxylic acid or derivatives
Azole
Oxazole
Heteroaromatic compound
Pyrrolidine
Sulfone
Sulfonyl
Carboxylic acid ester
Amino acid
Ketone
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Secondary amine
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Secondary aliphatic amine
Organopnictogen compound
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Organic oxide
Amine
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145587)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.047 g/L	ALOGPS
logP	2.45	ALOGPS
logP	-0.59	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	208.93 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	186.44 m³·mol⁻¹	ChemAxon
Polarizability	76.51 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

HMDB0145587

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 2-(9-{[(2E)-5-[(E)-(3R)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-1-hydroxy-4,6-dimethylhept-2-en-1-ylidene]amino}-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carboxylic acid (CFc000125996)

MOL for CFc000125996 (2-(9-{[(2E)-5-[(E)-(3R)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-1-hydroxy-4,6-dimethylhept-2-en-1-ylidene]amino}-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carboxylic acid)

3D MOL for CFc000125996 (2-(9-{[(2E)-5-[(E)-(3R)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-1-hydroxy-4,6-dimethylhept-2-en-1-ylidene]amino}-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carboxylic acid)

3D SDF for CFc000125996 (2-(9-{[(2E)-5-[(E)-(3R)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-1-hydroxy-4,6-dimethylhept-2-en-1-ylidene]amino}-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carboxylic acid)

3D-SDF for CFc000125996 (2-(9-{[(2E)-5-[(E)-(3R)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-1-hydroxy-4,6-dimethylhept-2-en-1-ylidene]amino}-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carboxylic acid)

PDB for CFc000125996 (2-(9-{[(2E)-5-[(E)-(3R)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-1-hydroxy-4,6-dimethylhept-2-en-1-ylidene]amino}-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carboxylic acid)

3D PDB for CFc000125996 (2-(9-{[(2E)-5-[(E)-(3R)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-1-hydroxy-4,6-dimethylhept-2-en-1-ylidene]amino}-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carboxylic acid)

SMILES for CFc000125996 (2-(9-{[(2E)-5-[(E)-(3R)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-1-hydroxy-4,6-dimethylhept-2-en-1-ylidene]amino}-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carboxylic acid)

INCHI for CFc000125996 (2-(9-{[(2E)-5-[(E)-(3R)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-1-hydroxy-4,6-dimethylhept-2-en-1-ylidene]amino}-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carboxylic acid)

Structure for CFc000125996 (2-(9-{[(2E)-5-[(E)-(3R)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-1-hydroxy-4,6-dimethylhept-2-en-1-ylidene]amino}-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carboxylic acid)

3D Structure for CFc000125996 (2-(9-{[(2E)-5-[(E)-(3R)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-1-hydroxy-4,6-dimethylhept-2-en-1-ylidene]amino}-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carboxylic acid)