N39
O1-tert-butyl O2-ethyl O5-methyl (E,5R)-5-(1-methylindol-2-yl)-5-[(4-methylphenyl)sulfonylamino]pent-2-ene-1,2,5-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 | 78 |
Chiral Atom Count | 2 |
Bond Count | 81 |
Aromatic Bond Count | 16 |
Chemical Component Summary | |
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Name | O1-tert-butyl O2-ethyl O5-methyl (E,5R)-5-(1-methylindol-2-yl)-5-[(4-methylphenyl)sulfonylamino]pent-2-ene-1,2,5-tricarboxylate |
Systematic Name (OpenEye OEToolkits) | ~{O}2-~{tert}-butyl ~{O}3-ethyl ~{O}6-methyl (2~{S},6~{R})-6-(1-methylindol-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyridine-2,3,6-tricarboxylate |
Formula | C31 H36 N2 O8 S |
Molecular Weight | 596.691 |
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)[S](=O)(=O)c2ccc(C)cc2)(C(=O)OC)c3cc4ccccc4n3C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCOC(=O)C1=CCC(N(C1C(=O)OC(C)(C)C)S(=O)(=O)c2ccc(cc2)C)(c3cc4ccccc4n3C)C(=O)OC |
Canonical SMILES | CACTVS | 3.385 | CCOC(=O)C1=CC[C@](N([C@@H]1C(=O)OC(C)(C)C)[S](=O)(=O)c2ccc(C)cc2)(C(=O)OC)c3cc4ccccc4n3C |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCOC(=O)C1=CC[C@@](N([C@@H]1C(=O)OC(C)(C)C)S(=O)(=O)c2ccc(cc2)C)(c3cc4ccccc4n3C)C(=O)OC |
InChI | InChI | 1.06 | InChI=1S/C31H36N2O8S/c1-8-40-27(34)23-17-18-31(29(36)39-7,25-19-21-11-9-10-12-24(21)32(25)6)33(26(23)28(35)41-30(3,4)5)42(37,38)22-15-13-20(2)14-16-22/h9-17,19,26H,8,18H2,1-7H3/t26-,31+/m0/s1 |
InChIKey | InChI | 1.06 | FUSYRUNCXNWFDD-SUYBVONHSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 164885965 |