ChemFOnt: Showing chemical card for 4-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-hydroxy-4-methylpentylidene}amino)-5,8-dihydroxy-7-(2-methylprop-2-en-1-yl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid (CFc000145011)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:23:32 UTC

Chemfont ID

CFc000145011

Molecule Identification

Common Name

Definition

4-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-hydroxy-4-methylpentylidene}amino)-5,8-dihydroxy-7-(2-methylprop-2-en-1-yl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on 4-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-hydroxy-4-methylpentylidene}amino)-5,8-dihydroxy-7-(2-methylprop-2-en-1-yl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-hydroxy-4-methylpentylidene}amino)-5,8-dihydroxy-7-(2-methylprop-2-en-1-yl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylate	Generator

Chemical Formula

C₃₃H₄₇N₃O₁₃

Average Molecular Weight

693.747

Monoisotopic Molecular Weight

693.310888585

IUPAC Name

Traditional Name

4-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-hydroxy-4-methylpentylidene}amino)-5,8-dihydroxy-3-isopropyl-7-(2-methylprop-2-en-1-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=NC1C(OC2=CC=C(CC(N=C(O)C(CC(C)=C)N=C1O)C(O)=O)C=C2)C(C)C

InChI Identifier

InChI=1S/C33H47N3O13/c1-14(2)11-19-28(40)35-20(31(43)44)13-17-7-9-18(10-8-17)47-26(16(5)6)22(30(42)34-19)36-29(41)21(12-15(3)4)48-33-25(39)23(37)24(38)27(49-33)32(45)46/h7-10,15-16,19-27,33,37-39H,1,11-13H2,2-6H3,(H,34,42)(H,35,40)(H,36,41)(H,43,44)(H,45,46)

InChI Key

MMHFTKHATPTNOH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Alpha-amino acid or derivatives
Alkyl aryl ether
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Pyran
Hydroxy acid
Oxane
Monosaccharide
Cyclic carboximidic acid
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Oxacycle
Ether
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Carbonyl group
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.072 g/L	ALOGPS
logP	0.69	ALOGPS
logP	-0.047	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-7.9	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.75 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	169.48 m³·mol⁻¹	ChemAxon
Polarizability	69.99 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

HMDB0164603

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 4-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-hydroxy-4-methylpentylidene}amino)-5,8-dihydroxy-7-(2-methylprop-2-en-1-yl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid (CFc000145011)

MOL for CFc000145011 (4-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-hydroxy-4-methylpentylidene}amino)-5,8-dihydroxy-7-(2-methylprop-2-en-1-yl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid)

3D MOL for CFc000145011 (4-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-hydroxy-4-methylpentylidene}amino)-5,8-dihydroxy-7-(2-methylprop-2-en-1-yl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid)

3D SDF for CFc000145011 (4-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-hydroxy-4-methylpentylidene}amino)-5,8-dihydroxy-7-(2-methylprop-2-en-1-yl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid)

3D-SDF for CFc000145011 (4-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-hydroxy-4-methylpentylidene}amino)-5,8-dihydroxy-7-(2-methylprop-2-en-1-yl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid)

PDB for CFc000145011 (4-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-hydroxy-4-methylpentylidene}amino)-5,8-dihydroxy-7-(2-methylprop-2-en-1-yl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid)

3D PDB for CFc000145011 (4-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-hydroxy-4-methylpentylidene}amino)-5,8-dihydroxy-7-(2-methylprop-2-en-1-yl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid)

SMILES for CFc000145011 (4-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-hydroxy-4-methylpentylidene}amino)-5,8-dihydroxy-7-(2-methylprop-2-en-1-yl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid)

INCHI for CFc000145011 (4-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-hydroxy-4-methylpentylidene}amino)-5,8-dihydroxy-7-(2-methylprop-2-en-1-yl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid)

Structure for CFc000145011 (4-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-hydroxy-4-methylpentylidene}amino)-5,8-dihydroxy-7-(2-methylprop-2-en-1-yl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid)

3D Structure for CFc000145011 (4-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-hydroxy-4-methylpentylidene}amino)-5,8-dihydroxy-7-(2-methylprop-2-en-1-yl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaene-10-carboxylic acid)