ChemFOnt: Showing chemical card for N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-4-methylpentanimidic acid (CFc000152198)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:35:50 UTC

Chemfont ID

CFc000152198

Molecule Identification

Common Name

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

Definition

Based on a literature review very few articles have been published on N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-4-methylpentanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₂₈H₄₄N₄O₅

Average Molecular Weight

516.683

Monoisotopic Molecular Weight

516.331170533

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H44N4O5/c1-8-18(4)23-27(35)29-14-13-20-9-11-21(12-10-20)37-25(19(5)16-33)24(28(36)30-23)31-26(34)22(32(6)7)15-17(2)3/h9-14,17-19,22-25,33H,8,15-16H2,1-7H3,(H,29,35)(H,30,36)(H,31,34)/b14-13-

InChI Key

KOJLMKOBKQHEEB-YPKPFQOOSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	3.14	ALOGPS
logP	-3	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-8.5	ChemAxon
pKa (Strongest Basic)	14.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	130.47 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	145.17 m³·mol⁻¹	ChemAxon
Polarizability	56.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0171790

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-(1-hydroxypropan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-4-methylpentanimidic acid (CFc000152198)

MOL for CFc000152198 (N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-4-methylpentanimidic acid)

3D MOL for CFc000152198 (N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-4-methylpentanimidic acid)

3D SDF for CFc000152198 (N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-4-methylpentanimidic acid)

3D-SDF for CFc000152198 (N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-4-methylpentanimidic acid)

PDB for CFc000152198 (N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-4-methylpentanimidic acid)

3D PDB for CFc000152198 (N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-4-methylpentanimidic acid)

SMILES for CFc000152198 (N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-4-methylpentanimidic acid)

INCHI for CFc000152198 (N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-4-methylpentanimidic acid)

Structure for CFc000152198 (N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-4-methylpentanimidic acid)

3D Structure for CFc000152198 (N-[(10Z)-7-(butan-2-yl)-5,8-dihydroxy-3-(1-hydroxypropan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-4-methylpentanimidic acid)