ChemFOnt: Showing chemical card for N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-2-hydroxy-3-phenylpropanimidic acid (CFc000150988)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:33:56 UTC

Chemfont ID

CFc000150988

Molecule Identification

Common Name

N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-2-hydroxy-3-phenylpropanimidic acid

Definition

N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-2-hydroxy-3-phenylpropanimidic 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)-7-(butan-2-yl)-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-2-hydroxy-3-phenylpropanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[(10Z)-7-(Butan-2-yl)-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-2-hydroxy-3-phenylpropanimidate	Generator

Chemical Formula

C₃₄H₄₀N₄O₅

Average Molecular Weight

584.717

Monoisotopic Molecular Weight

584.299870404

IUPAC Name

N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-2-hydroxy-3-phenylpropanimidic acid

Traditional Name

N-[(10Z)-5,8-dihydroxy-3-phenyl-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-2-hydroxy-3-phenylpropanimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C1=C([H])\C2=CC=C(OC(C(N=C(O)C(O)(CC3=CC=CC=C3)N(C)C)C(O)=NC(C(C)CC)C(O)=N1)C1=CC=CC=C1)C=C2

InChI Identifier

InChI=1S/C34H40N4O5/c1-5-23(2)28-31(39)35-21-20-24-16-18-27(19-17-24)43-30(26-14-10-7-11-15-26)29(32(40)36-28)37-33(41)34(42,38(3)4)22-25-12-8-6-9-13-25/h6-21,23,28-30,42H,5,22H2,1-4H3,(H,35,39)(H,36,40)(H,37,41)/b21-20-

InChI Key

QWYHFVMGJQVRFS-MRCUWXFGSA-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
Amphetamine or derivatives
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Carboximidic acid derivative
Carboximidic acid
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
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	0.0025 g/L	ALOGPS
logP	4.19	ALOGPS
logP	-0.86	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	-8.8	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	130.47 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	166.8 m³·mol⁻¹	ChemAxon
Polarizability	62.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0170580

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)-7-(butan-2-yl)-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-2-hydroxy-3-phenylpropanimidic acid (CFc000150988)

MOL for CFc000150988 (N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-2-hydroxy-3-phenylpropanimidic acid)

3D MOL for CFc000150988 (N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-2-hydroxy-3-phenylpropanimidic acid)

3D SDF for CFc000150988 (N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-2-hydroxy-3-phenylpropanimidic acid)

3D-SDF for CFc000150988 (N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-2-hydroxy-3-phenylpropanimidic acid)

PDB for CFc000150988 (N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-2-hydroxy-3-phenylpropanimidic acid)

3D PDB for CFc000150988 (N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-2-hydroxy-3-phenylpropanimidic acid)

SMILES for CFc000150988 (N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-2-hydroxy-3-phenylpropanimidic acid)

INCHI for CFc000150988 (N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-2-hydroxy-3-phenylpropanimidic acid)

Structure for CFc000150988 (N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-2-hydroxy-3-phenylpropanimidic acid)

3D Structure for CFc000150988 (N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-2-hydroxy-3-phenylpropanimidic acid)