ChemFOnt: Showing chemical card for 3-(3-{1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy}-4-methylpentan-2-yl)oxirane-2-carboxylic acid (CFc000126047)

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

CFc000126047

Molecule Identification

Common Name

3-(3-{1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy}-4-methylpentan-2-yl)oxirane-2-carboxylic acid

Definition

3-(3-{1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy}-4-methylpentan-2-yl)oxirane-2-carboxylic 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 3-(3-{1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy}-4-methylpentan-2-yl)oxirane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(3-{1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy}-4-methylpentan-2-yl)oxirane-2-carboxylate	Generator
3-(3-{1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-[2-(diethylamino)ethanesulphonyl]pyrrolidine-2-carbonyloxy}-4-methylpentan-2-yl)oxirane-2-carboxylate	Generator
3-(3-{1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-[2-(diethylamino)ethanesulphonyl]pyrrolidine-2-carbonyloxy}-4-methylpentan-2-yl)oxirane-2-carboxylic acid	Generator

Chemical Formula

C₃₄H₅₂N₄O₁₁S

Average Molecular Weight

724.87

Monoisotopic Molecular Weight

724.335329684

IUPAC Name

3-(3-{1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy}-4-methylpentan-2-yl)oxirane-2-carboxylic acid

Traditional Name

3-(3-{1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy}-4-methylpentan-2-yl)oxirane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCN(CC)CCS(=O)(=O)C1CCN(C1C(=O)OC(C(C)C)C(C)C1OC1C(O)=O)C(=O)C1=COC(CC(=O)CC(O)C=C(C)C=CCN)=N1

InChI Identifier

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

InChI Key

UGNCVTOVBMVLII-UHFFFAOYSA-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

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145638)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	0.07	ALOGPS
logP	-1.5	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	9.44	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	184.19 m³·mol⁻¹	ChemAxon
Polarizability	74.93 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

HMDB0145638

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 3-(3-{1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy}-4-methylpentan-2-yl)oxirane-2-carboxylic acid (CFc000126047)

MOL for CFc000126047 (3-(3-{1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy}-4-methylpentan-2-yl)oxirane-2-carboxylic acid)

3D MOL for CFc000126047 (3-(3-{1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy}-4-methylpentan-2-yl)oxirane-2-carboxylic acid)

3D SDF for CFc000126047 (3-(3-{1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy}-4-methylpentan-2-yl)oxirane-2-carboxylic acid)

3D-SDF for CFc000126047 (3-(3-{1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy}-4-methylpentan-2-yl)oxirane-2-carboxylic acid)

PDB for CFc000126047 (3-(3-{1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy}-4-methylpentan-2-yl)oxirane-2-carboxylic acid)

3D PDB for CFc000126047 (3-(3-{1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy}-4-methylpentan-2-yl)oxirane-2-carboxylic acid)

SMILES for CFc000126047 (3-(3-{1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy}-4-methylpentan-2-yl)oxirane-2-carboxylic acid)

INCHI for CFc000126047 (3-(3-{1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy}-4-methylpentan-2-yl)oxirane-2-carboxylic acid)

Structure for CFc000126047 (3-(3-{1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy}-4-methylpentan-2-yl)oxirane-2-carboxylic acid)

3D Structure for CFc000126047 (3-(3-{1-[2-(9-amino-4-hydroxy-6-methyl-2-oxonona-5,7-dien-1-yl)-1,3-oxazole-4-carbonyl]-3-[2-(diethylamino)ethanesulfonyl]pyrrolidine-2-carbonyloxy}-4-methylpentan-2-yl)oxirane-2-carboxylic acid)