A1IRQ
(2~{S},5~{R})-5-(3-hydroxyphenyl)-1-[2-[[(2~{S})-3-(4-hydroxyphenyl)-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid
| Created: | 2024-10-09 |
| Last modified: | 2025-04-16 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 55 |
| Chiral Atom Count | 3 |
| Bond Count | 57 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | (2~{S},5~{R})-5-(3-hydroxyphenyl)-1-[2-[[(2~{S})-3-(4-hydroxyphenyl)-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid |
| Systematic Name (OpenEye OEToolkits) | (2~{S},5~{R})-5-(3-hydroxyphenyl)-1-[2-[[(2~{S})-3-(4-hydroxyphenyl)-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid |
| Formula | C22 H24 N2 O6 S |
| Molecular Weight | 444.501 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1CC[CH](N1C(=O)CNC(=O)[CH](S)Cc2ccc(O)cc2)c3cccc(O)c3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)O)C2CCC(N2C(=O)CNC(=O)C(Cc3ccc(cc3)O)S)C(=O)O |
| Canonical SMILES | CACTVS | 3.385 | OC(=O)[C@@H]1CC[C@@H](N1C(=O)CNC(=O)[C@@H](S)Cc2ccc(O)cc2)c3cccc(O)c3 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)O)[C@H]2CC[C@H](N2C(=O)CNC(=O)[C@H](Cc3ccc(cc3)O)S)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C22H24N2O6S/c25-15-6-4-13(5-7-15)10-19(31)21(28)23-12-20(27)24-17(8-9-18(24)22(29)30)14-2-1-3-16(26)11-14/h1-7,11,17-19,25-26,31H,8-10,12H2,(H,23,28)(H,29,30)/t17-,18+,19+/m1/s1 |
| InChIKey | InChI | 1.06 | YPWYWKIJWOXKKV-QYZOEREBSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 9846306 |
| ChEMBL | CHEMBL329823 |
