| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-04-28 19:03:45 UTC |
|---|
| Updated at | 2022-04-28 19:03:45 UTC |
|---|
| NP-MRD ID | NP0073839 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | (+)-Belamide A |
|---|
| Description | (2S)-N-[(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-[(2R)-2-(dimethylamino)-N,3-dimethylbutanamido]-N,3-dimethylbutanamide belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. (+)-Belamide A is found in Symploca sp. Based on a literature review very few articles have been published on (2S)-N-[(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-[(2R)-2-(dimethylamino)-N,3-dimethylbutanamido]-N,3-dimethylbutanamide. |
|---|
| Structure | COC1=CC(=O)N([C@H]1CC1=CC=CC=C1)C(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C InChI=1S/C35H48N4O5/c1-23(2)31(36(5)6)34(42)38(8)32(24(3)4)35(43)37(7)28(21-26-18-14-11-15-19-26)33(41)39-27(29(44-9)22-30(39)40)20-25-16-12-10-13-17-25/h10-19,22-24,27-28,31-32H,20-21H2,1-9H3/t27-,28-,31+,32-/m0/s1 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C35H48N4O5 |
|---|
| Average Mass | 604.7920 Da |
|---|
| Monoisotopic Mass | 604.36247 Da |
|---|
| IUPAC Name | (2S)-N-[(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-[(2R)-2-(dimethylamino)-N,3-dimethylbutanamido]-N,3-dimethylbutanamide |
|---|
| Traditional Name | (2S)-N-[(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-[(2R)-2-(dimethylamino)-N,3-dimethylbutanamido]-N,3-dimethylbutanamide |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | COC1=CC(=O)N([C@H]1CC1=CC=CC=C1)C(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C |
|---|
| InChI Identifier | InChI=1S/C35H48N4O5/c1-23(2)31(36(5)6)34(42)38(8)32(24(3)4)35(43)37(7)28(21-26-18-14-11-15-19-26)33(41)39-27(29(44-9)22-30(39)40)20-25-16-12-10-13-17-25/h10-19,22-24,27-28,31-32H,20-21H2,1-9H3/t27-,28-,31+,32-/m0/s1 |
|---|
| InChI Key | JMMZSASROFIHRA-VGVIHFJCSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | | Species Name | Source | Reference |
|---|
| Symploca sp. | - | |
|
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine 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 | Valine and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Valine or derivatives
- Amphetamine or derivatives
- Benzenoid
- Carboxylic acid imide, n-substituted
- N-acyl-amine
- Monocyclic benzene moiety
- Vinylogous ester
- Tertiary carboxylic acid amide
- Pyrroline
- Dicarboximide
- Carboxylic acid imide
- Tertiary aliphatic amine
- Tertiary amine
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- 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 | |
|---|