ChemFOnt: Showing chemical card for 2-amino-N-[(10Z)-5,8-dihydroxy-7-[(1H-indol-3-yl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methylbutanimidic acid (CFc000155309)

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

CFc000155309

Molecule Identification

Common Name

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

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₃₀H₃₇N₅O₄

Average Molecular Weight

531.657

Monoisotopic Molecular Weight

531.284554691

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H37N5O4/c1-17(2)25(31)29(37)35-26-27(18(3)4)39-21-11-9-19(10-12-21)13-14-32-28(36)24(34-30(26)38)15-20-16-33-23-8-6-5-7-22(20)23/h5-14,16-18,24-27,33H,15,31H2,1-4H3,(H,32,36)(H,34,38)(H,35,37)/b14-13-

InChI Key

GCBPBCNMTVAJJT-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	0.0032 g/L	ALOGPS
logP	3.69	ALOGPS
logP	-2	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	-8.6	ChemAxon
pKa (Strongest Basic)	14.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	148.81 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	150.7 m³·mol⁻¹	ChemAxon
Polarizability	56.34 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

HMDB0174901

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 2-amino-N-[(10Z)-5,8-dihydroxy-7-[(1H-indol-3-yl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methylbutanimidic acid (CFc000155309)

MOL for CFc000155309 (2-amino-N-[(10Z)-5,8-dihydroxy-7-[(1H-indol-3-yl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methylbutanimidic acid)

3D MOL for CFc000155309 (2-amino-N-[(10Z)-5,8-dihydroxy-7-[(1H-indol-3-yl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methylbutanimidic acid)

3D SDF for CFc000155309 (2-amino-N-[(10Z)-5,8-dihydroxy-7-[(1H-indol-3-yl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methylbutanimidic acid)

3D-SDF for CFc000155309 (2-amino-N-[(10Z)-5,8-dihydroxy-7-[(1H-indol-3-yl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methylbutanimidic acid)

PDB for CFc000155309 (2-amino-N-[(10Z)-5,8-dihydroxy-7-[(1H-indol-3-yl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methylbutanimidic acid)

3D PDB for CFc000155309 (2-amino-N-[(10Z)-5,8-dihydroxy-7-[(1H-indol-3-yl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methylbutanimidic acid)

SMILES for CFc000155309 (2-amino-N-[(10Z)-5,8-dihydroxy-7-[(1H-indol-3-yl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methylbutanimidic acid)

INCHI for CFc000155309 (2-amino-N-[(10Z)-5,8-dihydroxy-7-[(1H-indol-3-yl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methylbutanimidic acid)

Structure for CFc000155309 (2-amino-N-[(10Z)-5,8-dihydroxy-7-[(1H-indol-3-yl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methylbutanimidic acid)

3D Structure for CFc000155309 (2-amino-N-[(10Z)-5,8-dihydroxy-7-[(1H-indol-3-yl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methylbutanimidic acid)