| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-08 11:54:10 UTC |
|---|
| Updated at | 2022-09-08 11:54:10 UTC |
|---|
| NP-MRD ID | NP0267201 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | n-[(3r,4s)-3-(acetyloxy)-1-[(2r)-2-[4-({[(2s,3s)-7,7-dichloro-1-[(1s)-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid |
|---|
| Description | N-[(3R,4S)-3-(acetyloxy)-1-[(2R)-2-[4-({[(2S,3S)-7,7-dichloro-1-[(1S)-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on N-[(3R,4S)-3-(acetyloxy)-1-[(2R)-2-[4-({[(2S,3S)-7,7-dichloro-1-[(1S)-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid. |
|---|
| Structure | CCCC(O)=N[C@@H](CC(C)C)[C@@H](CC(=O)OC[C@@H](O)C1=NC(=CS1)C(=O)O[C@@H](CCCC(C)(Cl)Cl)[C@H](C)C(=O)O[C@@H](C(C)C)C1=NC(=CS1)C(=O)OC)OC(C)=O InChI=1S/C38H55Cl2N3O12S2/c1-10-12-30(46)41-24(15-20(2)3)29(53-23(7)44)16-31(47)52-17-27(45)33-42-26(19-56-33)37(50)54-28(13-11-14-38(8,39)40)22(6)35(48)55-32(21(4)5)34-43-25(18-57-34)36(49)51-9/h18-22,24,27-29,32,45H,10-17H2,1-9H3,(H,41,46)/t22-,24-,27+,28-,29+,32-/m0/s1 |
|---|
| Synonyms | | Value | Source |
|---|
| N-[(3R,4S)-3-(Acetyloxy)-1-[(2R)-2-[4-({[(2S,3S)-7,7-dichloro-1-[(1S)-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidate | Generator |
|
|---|
| Chemical Formula | C38H55Cl2N3O12S2 |
|---|
| Average Mass | 880.8900 Da |
|---|
| Monoisotopic Mass | 879.26042 Da |
|---|
| IUPAC Name | N-[(3R,4S)-3-(acetyloxy)-1-[(2R)-2-[4-({[(2S,3S)-7,7-dichloro-1-[(1S)-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid |
|---|
| Traditional Name | N-[(3R,4S)-3-(acetyloxy)-1-[(2R)-2-[4-({[(2S,3S)-7,7-dichloro-1-[(1S)-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CCCC(O)=N[C@@H](CC(C)C)[C@@H](CC(=O)OC[C@@H](O)C1=NC(=CS1)C(=O)O[C@@H](CCCC(C)(Cl)Cl)[C@H](C)C(=O)O[C@@H](C(C)C)C1=NC(=CS1)C(=O)OC)OC(C)=O |
|---|
| InChI Identifier | InChI=1S/C38H55Cl2N3O12S2/c1-10-12-30(46)41-24(15-20(2)3)29(53-23(7)44)16-31(47)52-17-27(45)33-42-26(19-56-33)37(50)54-28(13-11-14-38(8,39)40)22(6)35(48)55-32(21(4)5)34-43-25(18-57-34)36(49)51-9/h18-22,24,27-29,32,45H,10-17H2,1-9H3,(H,41,46)/t22-,24-,27+,28-,29+,32-/m0/s1 |
|---|
| InChI Key | YUYKAWWLMZGIMI-AVOCOOMJSA-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 pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Carboxylic acids and derivatives |
|---|
| Sub Class | Pentacarboxylic acids and derivatives |
|---|
| Direct Parent | Pentacarboxylic acids and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Pentacarboxylic acid or derivatives
- Gamma amino acid or derivatives
- Thiazolecarboxylic acid or derivatives
- 2,4-disubstituted 1,3-thiazole
- Fatty acid ester
- Fatty amide
- Fatty acyl
- N-acyl-amine
- Azole
- Heteroaromatic compound
- Methyl ester
- Thiazole
- Carboxamide group
- Carboxylic acid ester
- Secondary carboxylic acid amide
- Secondary alcohol
- Azacycle
- Organoheterocyclic compound
- Organochloride
- Organohalogen compound
- Aromatic alcohol
- Alcohol
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Alkyl halide
- Alkyl chloride
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aromatic heteromonocyclic 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 | |
|---|