ChemFOnt: Showing chemical card for N-[(10Z)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-7-[(1H-indol-3-yl)methyl]-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid (CFc000155306)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:40:38 UTC

Chemfont ID

CFc000155306

Molecule Identification

Common Name

N-[(10Z)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-7-[(1H-indol-3-yl)methyl]-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid

Definition

N-[(10Z)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-7-[(1H-indol-3-yl)methyl]-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic 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 N-[(10Z)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-7-[(1H-indol-3-yl)methyl]-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[(10Z)-5,8-Dihydroxy-3-(1-hydroxypropan-2-yl)-7-[(1H-indol-3-yl)methyl]-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidate	Generator

Chemical Formula

C₃₁H₃₉N₅O₅

Average Molecular Weight

561.683

Monoisotopic Molecular Weight

561.295119376

IUPAC Name

N-[(10Z)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-7-[(1H-indol-3-yl)methyl]-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid

Traditional Name

N-[(10Z)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-7-(1H-indol-3-ylmethyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C1=C([H])\C2=CC=C(OC(C(C)CO)C(N=C(O)C(NC)C(C)C)C(O)=NC(CC3=CNC4=CC=CC=C34)C(O)=N1)C=C2

InChI Identifier

InChI=1S/C31H39N5O5/c1-18(2)26(32-4)30(39)36-27-28(19(3)17-37)41-22-11-9-20(10-12-22)13-14-33-29(38)25(35-31(27)40)15-21-16-34-24-8-6-5-7-23(21)24/h5-14,16,18-19,25-28,32,34,37H,15,17H2,1-4H3,(H,33,38)(H,35,40)(H,36,39)/b14-13-

InChI Key

IHCIDSXDSLNEPK-YPKPFQOOSA-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
3-alkylindole
Indole or derivatives
Indole
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Cyclic carboximidic acid
Pyrrole
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Ether
Secondary aliphatic amine
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
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	0.0085 g/L	ALOGPS
logP	2.94	ALOGPS
logP	-3.1	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-8.6	ChemAxon
pKa (Strongest Basic)	14.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	155.05 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	157.3 m³·mol⁻¹	ChemAxon
Polarizability	58.27 Å³	ChemAxon
Number of Rings	4	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

HMDB0174898

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 N-[(10Z)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-7-[(1H-indol-3-yl)methyl]-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid (CFc000155306)

MOL for CFc000155306 (N-[(10Z)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-7-[(1H-indol-3-yl)methyl]-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid)

3D MOL for CFc000155306 (N-[(10Z)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-7-[(1H-indol-3-yl)methyl]-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid)

3D SDF for CFc000155306 (N-[(10Z)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-7-[(1H-indol-3-yl)methyl]-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid)

3D-SDF for CFc000155306 (N-[(10Z)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-7-[(1H-indol-3-yl)methyl]-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid)

PDB for CFc000155306 (N-[(10Z)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-7-[(1H-indol-3-yl)methyl]-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid)

3D PDB for CFc000155306 (N-[(10Z)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-7-[(1H-indol-3-yl)methyl]-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid)

SMILES for CFc000155306 (N-[(10Z)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-7-[(1H-indol-3-yl)methyl]-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid)

INCHI for CFc000155306 (N-[(10Z)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-7-[(1H-indol-3-yl)methyl]-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid)

Structure for CFc000155306 (N-[(10Z)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-7-[(1H-indol-3-yl)methyl]-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid)

3D Structure for CFc000155306 (N-[(10Z)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-7-[(1H-indol-3-yl)methyl]-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidic acid)