ChemFOnt: Showing chemical card for (2E)-5-[(E)-1-(2-{4-[3-(3-aminoprop-1-en-1-yl)-3-methyloxiran-2-yl]-4-hydroxy-2-oxobutyl}-1,3-oxazole-4-carbonyl)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid (CFc000126049)

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

CFc000126049

Molecule Identification

Common Name

Definition

(2E)-5-[(E)-1-(2-{4-[3-(3-aminoprop-1-en-1-yl)-3-methyloxiran-2-yl]-4-hydroxy-2-oxobutyl}-1,3-oxazole-4-carbonyl)-3-[2-(diethylamino)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-{4-[3-(3-aminoprop-1-en-1-yl)-3-methyloxiran-2-yl]-4-hydroxy-2-oxobutyl}-1,3-oxazole-4-carbonyl)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-5-[(e)-1-(2-{4-[3-(3-aminoprop-1-en-1-yl)-3-methyloxiran-2-yl]-4-hydroxy-2-oxobutyl}-1,3-oxazole-4-carbonyl)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoate	Generator
(2E)-5-[(e)-1-(2-{4-[3-(3-aminoprop-1-en-1-yl)-3-methyloxiran-2-yl]-4-hydroxy-2-oxobutyl}-1,3-oxazole-4-carbonyl)-3-[2-(diethylamino)ethanesulphonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoate	Generator
(2E)-5-[(e)-1-(2-{4-[3-(3-aminoprop-1-en-1-yl)-3-methyloxiran-2-yl]-4-hydroxy-2-oxobutyl}-1,3-oxazole-4-carbonyl)-3-[2-(diethylamino)ethanesulphonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid	Generator

Chemical Formula

C₃₄H₅₂N₄O₁₁S

Average Molecular Weight

724.87

Monoisotopic Molecular Weight

724.335329684

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(CN)=C([H])C1(C)OC1C(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)CCN(CC)CC

InChI Identifier

InChI=1S/C34H52N4O11S/c1-7-37(8-2)16-17-50(45,46)26-12-15-38(29(26)33(44)48-30(21(3)4)22(5)10-11-28(41)42)32(43)24-20-47-27(36-24)19-23(39)18-25(40)31-34(6,49-31)13-9-14-35/h9-11,13,20-22,25-26,29-31,40H,7-8,12,14-19,35H2,1-6H3,(H,41,42)/b11-10+,13-9?

InChI Key

RBNLXHYRZNWFCD-RHBCSCSVSA-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
Branched fatty acid
Heterocyclic fatty acid
Epoxy fatty acid
Methyl-branched fatty acid
Beta-hydroxy ketone
Fatty acyl
Unsaturated fatty acid
Fatty acid
Dicarboxylic acid or derivatives
Sulfonyl
Sulfone
Pyrrolidine
Azole
Oxazole
Tertiary carboxylic acid amide
Heteroaromatic compound
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Carboxamide group
Tertiary aliphatic amine
Ketone
Amino acid
Oxacycle
Azacycle
Carboxylic acid
Dialkyl ether
Organoheterocyclic compound
Oxirane
Ether
Amine
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Primary amine
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145640)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.074 g/L	ALOGPS
logP	0.24	ALOGPS
logP	-1.4	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	9.45	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	223.17 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	184.49 m³·mol⁻¹	ChemAxon
Polarizability	76.23 Å³	ChemAxon
Number of Rings	3	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

HMDB0145640

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-{4-[3-(3-aminoprop-1-en-1-yl)-3-methyloxiran-2-yl]-4-hydroxy-2-oxobutyl}-1,3-oxazole-4-carbonyl)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid (CFc000126049)

MOL for CFc000126049 ((2E)-5-[(E)-1-(2-{4-[3-(3-aminoprop-1-en-1-yl)-3-methyloxiran-2-yl]-4-hydroxy-2-oxobutyl}-1,3-oxazole-4-carbonyl)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

3D MOL for CFc000126049 ((2E)-5-[(E)-1-(2-{4-[3-(3-aminoprop-1-en-1-yl)-3-methyloxiran-2-yl]-4-hydroxy-2-oxobutyl}-1,3-oxazole-4-carbonyl)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

3D SDF for CFc000126049 ((2E)-5-[(E)-1-(2-{4-[3-(3-aminoprop-1-en-1-yl)-3-methyloxiran-2-yl]-4-hydroxy-2-oxobutyl}-1,3-oxazole-4-carbonyl)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

3D-SDF for CFc000126049 ((2E)-5-[(E)-1-(2-{4-[3-(3-aminoprop-1-en-1-yl)-3-methyloxiran-2-yl]-4-hydroxy-2-oxobutyl}-1,3-oxazole-4-carbonyl)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

PDB for CFc000126049 ((2E)-5-[(E)-1-(2-{4-[3-(3-aminoprop-1-en-1-yl)-3-methyloxiran-2-yl]-4-hydroxy-2-oxobutyl}-1,3-oxazole-4-carbonyl)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

3D PDB for CFc000126049 ((2E)-5-[(E)-1-(2-{4-[3-(3-aminoprop-1-en-1-yl)-3-methyloxiran-2-yl]-4-hydroxy-2-oxobutyl}-1,3-oxazole-4-carbonyl)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

SMILES for CFc000126049 ((2E)-5-[(E)-1-(2-{4-[3-(3-aminoprop-1-en-1-yl)-3-methyloxiran-2-yl]-4-hydroxy-2-oxobutyl}-1,3-oxazole-4-carbonyl)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

INCHI for CFc000126049 ((2E)-5-[(E)-1-(2-{4-[3-(3-aminoprop-1-en-1-yl)-3-methyloxiran-2-yl]-4-hydroxy-2-oxobutyl}-1,3-oxazole-4-carbonyl)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

Structure for CFc000126049 ((2E)-5-[(E)-1-(2-{4-[3-(3-aminoprop-1-en-1-yl)-3-methyloxiran-2-yl]-4-hydroxy-2-oxobutyl}-1,3-oxazole-4-carbonyl)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)

3D Structure for CFc000126049 ((2E)-5-[(E)-1-(2-{4-[3-(3-aminoprop-1-en-1-yl)-3-methyloxiran-2-yl]-4-hydroxy-2-oxobutyl}-1,3-oxazole-4-carbonyl)-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy]-4,6-dimethylhept-2-enoic acid)