N2U
O2-tert-butyl O3-ethyl O6-methyl (2S,6R)-6-(1-methylindol-2-yl)-2,5-dihydro-1H-pyridine-2,3,6-tricarboxylate
Created: | 2022-08-11 |
Last modified: | 2023-09-23 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 62 |
Chiral Atom Count | 2 |
Bond Count | 64 |
Aromatic Bond Count | 10 |
Chemical Component Summary | |
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Name | O2-tert-butyl O3-ethyl O6-methyl (2S,6R)-6-(1-methylindol-2-yl)-2,5-dihydro-1H-pyridine-2,3,6-tricarboxylate |
Systematic Name (OpenEye OEToolkits) | ~{O}2-~{tert}-butyl ~{O}3-ethyl ~{O}6-methyl (2~{S},6~{R})-6-(1-methylindol-2-yl)-2,5-dihydro-1~{H}-pyridine-2,3,6-tricarboxylate |
Formula | C24 H30 N2 O6 |
Molecular Weight | 442.505 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | CACTVS | 3.385 | CCOC(=O)C1=CC[C](N[CH]1C(=O)OC(C)(C)C)(C(=O)OC)c2cc3ccccc3n2C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCOC(=O)C1=CCC(NC1C(=O)OC(C)(C)C)(c2cc3ccccc3n2C)C(=O)OC |
Canonical SMILES | CACTVS | 3.385 | CCOC(=O)C1=CC[C@](N[C@@H]1C(=O)OC(C)(C)C)(C(=O)OC)c2cc3ccccc3n2C |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCOC(=O)C1=CC[C@@](N[C@@H]1C(=O)OC(C)(C)C)(c2cc3ccccc3n2C)C(=O)OC |
InChI | InChI | 1.06 | InChI=1S/C24H30N2O6/c1-7-31-20(27)16-12-13-24(22(29)30-6,25-19(16)21(28)32-23(2,3)4)18-14-15-10-8-9-11-17(15)26(18)5/h8-12,14,19,25H,7,13H2,1-6H3/t19-,24+/m0/s1 |
InChIKey | InChI | 1.06 | KITXNGADRUMEPM-YADARESESA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 164885964 |