Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-12 16:21:40 UTC |
---|
Updated at | 2022-09-12 16:21:40 UTC |
---|
NP-MRD ID | NP0330726 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | n-[2-(2,5-dibromo-1h-indol-3-yl)ethyl]-4-methyl-2-(methylamino)pentanimidic acid |
---|
Description | N-[2-(2,5-dibromo-1H-indol-3-yl)ethyl]-4-methyl-2-(methylamino)pentanimidic acid belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on N-[2-(2,5-dibromo-1H-indol-3-yl)ethyl]-4-methyl-2-(methylamino)pentanimidic acid. |
---|
Structure | CNC(CC(C)C)C(O)=NCCC1=C(Br)NC2=CC=C(Br)C=C12 InChI=1S/C17H23Br2N3O/c1-10(2)8-15(20-3)17(23)21-7-6-12-13-9-11(18)4-5-14(13)22-16(12)19/h4-5,9-10,15,20,22H,6-8H2,1-3H3,(H,21,23) |
---|
Synonyms | Value | Source |
---|
N-[2-(2,5-Dibromo-1H-indol-3-yl)ethyl]-4-methyl-2-(methylamino)pentanimidate | Generator |
|
---|
Chemical Formula | C17H23Br2N3O |
---|
Average Mass | 445.1990 Da |
---|
Monoisotopic Mass | 443.02079 Da |
---|
IUPAC Name | N-[2-(2,5-dibromo-1H-indol-3-yl)ethyl]-4-methyl-2-(methylamino)pentanimidic acid |
---|
Traditional Name | N-[2-(2,5-dibromo-1H-indol-3-yl)ethyl]-4-methyl-2-(methylamino)pentanimidic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CNC(CC(C)C)C(O)=NCCC1=C(Br)NC2=CC=C(Br)C=C12 |
---|
InChI Identifier | InChI=1S/C17H23Br2N3O/c1-10(2)8-15(20-3)17(23)21-7-6-12-13-9-11(18)4-5-14(13)22-16(12)19/h4-5,9-10,15,20,22H,6-8H2,1-3H3,(H,21,23) |
---|
InChI Key | NGOMPZFXFWQELT-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Amino acids, peptides, and analogues |
---|
Direct Parent | Leucine and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Leucine or derivatives
- Alpha-amino acid amide
- 3-alkylindole
- Indole
- Indole or derivatives
- Aryl bromide
- Aryl halide
- Fatty amide
- N-acyl-amine
- Fatty acyl
- Substituted pyrrole
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Secondary carboxylic acid amide
- Carboxamide group
- Secondary amine
- Organoheterocyclic compound
- Secondary aliphatic amine
- Azacycle
- Amine
- Organohalogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organobromide
- Organonitrogen compound
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|