Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:08:45 UTC |
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Updated at | 2022-09-11 03:08:46 UTC |
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NP-MRD ID | NP0308949 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-[1-({7-isopropyl-2,10-dimethylspiro[4.5]dec-1-en-6-yl}-c-hydroxycarbonimidoyl)-1-methylethyl]-5-oxopyrrolidine-2-carboxylic acid |
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Description | 1-(1-{[2,10-Dimethyl-7-(propan-2-yl)spiro[4.5]Dec-1-en-6-yl]-C-hydroxycarbonimidoyl}-1-methylethyl)-5-oxopyrrolidine-2-carboxylic acid belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 1-(1-{[2,10-Dimethyl-7-(propan-2-yl)spiro[4.5]Dec-1-en-6-yl]-C-hydroxycarbonimidoyl}-1-methylethyl)-5-oxopyrrolidine-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C1CCC(C)C2(CCC(C)=C2)C1NC(=O)C(C)(C)N1C(CCC1=O)C(O)=O InChI=1S/C24H38N2O4/c1-14(2)17-8-7-16(4)24(12-11-15(3)13-24)20(17)25-22(30)23(5,6)26-18(21(28)29)9-10-19(26)27/h13-14,16-18,20H,7-12H2,1-6H3,(H,25,30)(H,28,29) |
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Synonyms | Value | Source |
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1-(1-{[2,10-dimethyl-7-(propan-2-yl)spiro[4.5]dec-1-en-6-yl]-C-hydroxycarbonimidoyl}-1-methylethyl)-5-oxopyrrolidine-2-carboxylate | Generator |
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Chemical Formula | C24H38N2O4 |
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Average Mass | 418.5780 Da |
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Monoisotopic Mass | 418.28316 Da |
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IUPAC Name | 1-(1-{[2,10-dimethyl-7-(propan-2-yl)spiro[4.5]dec-1-en-6-yl]carbamoyl}-1-methylethyl)-5-oxopyrrolidine-2-carboxylic acid |
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Traditional Name | 1-[1-({7-isopropyl-2,10-dimethylspiro[4.5]dec-1-en-6-yl}carbamoyl)-1-methylethyl]-5-oxopyrrolidine-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1CCC(C)C2(CCC(C)=C2)C1NC(=O)C(C)(C)N1C(CCC1=O)C(O)=O |
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InChI Identifier | InChI=1S/C24H38N2O4/c1-14(2)17-8-7-16(4)24(12-11-15(3)13-24)20(17)25-22(30)23(5,6)26-18(21(28)29)9-10-19(26)27/h13-14,16-18,20H,7-12H2,1-6H3,(H,25,30)(H,28,29) |
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InChI Key | CIYFWEZTKZBJJG-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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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 |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Proline and derivatives |
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Alternative Parents | |
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Substituents | - Proline or derivatives
- Monoterpenoid
- P-menthane monoterpenoid
- Oxoproline
- Pyrrolidine carboxylic acid
- Pyrrolidine carboxylic acid or derivatives
- Pyrrolidone
- N-alkylpyrrolidine
- 2-pyrrolidone
- Pyrrolidine
- Tertiary carboxylic acid amide
- Carboxamide group
- Lactam
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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