Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-10 06:48:49 UTC |
---|
Updated at | 2022-09-10 06:48:49 UTC |
---|
NP-MRD ID | NP0296921 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | n-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid |
---|
Description | N-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. N-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidic acid is a very strong basic compound (based on its pKa). |
---|
Structure | CC(C)CC(NC(=O)C(O)CC1=CC=C(OS(O)(=O)=O)C(Cl)=C1)C(=O)N1C2CC(O)CCC2CC1C(=O)NC1CCCN(C1O)C(N)=N InChI=1S/C30H45ClN6O10S/c1-15(2)10-21(35-27(41)24(39)12-16-5-8-25(19(31)11-16)47-48(44,45)46)29(43)37-22-14-18(38)7-6-17(22)13-23(37)26(40)34-20-4-3-9-36(28(20)42)30(32)33/h5,8,11,15,17-18,20-24,28,38-39,42H,3-4,6-7,9-10,12-14H2,1-2H3,(H3,32,33)(H,34,40)(H,35,41)(H,44,45,46) |
---|
Synonyms | Value | Source |
---|
N-(1-Carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidate | Generator | N-(1-Carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({3-[3-chloro-4-(sulphooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidate | Generator | N-(1-Carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-({3-[3-chloro-4-(sulphooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidic acid | Generator |
|
---|
Chemical Formula | C30H45ClN6O10S |
---|
Average Mass | 717.2300 Da |
---|
Monoisotopic Mass | 716.26064 Da |
---|
IUPAC Name | (4-{2-[(1-{2-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)carbamoyl]-6-hydroxy-octahydro-1H-indol-1-yl}-4-methyl-1-oxopentan-2-yl)carbamoyl]-2-hydroxyethyl}-2-chlorophenyl)oxidanesulfonic acid |
---|
Traditional Name | (4-{2-[(1-{2-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)carbamoyl]-6-hydroxy-octahydroindol-1-yl}-4-methyl-1-oxopentan-2-yl)carbamoyl]-2-hydroxyethyl}-2-chlorophenyl)oxidanesulfonic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(C)CC(NC(=O)C(O)CC1=CC=C(OS(O)(=O)=O)C(Cl)=C1)C(=O)N1C2CC(O)CCC2CC1C(=O)NC1CCCN(C1O)C(N)=N |
---|
InChI Identifier | InChI=1S/C30H45ClN6O10S/c1-15(2)10-21(35-27(41)24(39)12-16-5-8-25(19(31)11-16)47-48(44,45)46)29(43)37-22-14-18(38)7-6-17(22)13-23(37)26(40)34-20-4-3-9-36(28(20)42)30(32)33/h5,8,11,15,17-18,20-24,28,38-39,42H,3-4,6-7,9-10,12-14H2,1-2H3,(H3,32,33)(H,34,40)(H,35,41)(H,44,45,46) |
---|
InChI Key | HGPSINCIELURHW-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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Amino acids, peptides, and analogues |
---|
Direct Parent | Dipeptides |
---|
Alternative Parents | |
---|
Substituents | - Alpha-dipeptide
- Leucine or derivatives
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Phenylsulfate
- Alpha-amino acid or derivatives
- Arylsulfate
- Indole or derivatives
- Phenoxy compound
- N-acylpyrrolidine
- Pyrrolidine carboxylic acid or derivatives
- Pyrrolidine-2-carboxamide
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Fatty amide
- Fatty acyl
- Piperidine
- Benzenoid
- Sulfuric acid ester
- Sulfuric acid monoester
- Sulfate-ester
- Tertiary carboxylic acid amide
- Organic sulfuric acid or derivatives
- Pyrrolidine
- Cyclic alcohol
- Carboxamide group
- Secondary carboxylic acid amide
- Secondary alcohol
- Guanidine
- Organoheterocyclic compound
- Carboximidamide
- Azacycle
- Alkanolamine
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Organopnictogen compound
- Alcohol
- Imine
- Organic nitrogen compound
- Hydrocarbon derivative
- Organohalogen compound
- Carbonyl group
- Organochloride
- Organonitrogen 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 | |
---|