9B5
(2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
| Created: | 2017-05-05 |
| Last modified: | 2017-09-20 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 56 |
| Chiral Atom Count | 3 |
| Bond Count | 58 |
| Aromatic Bond Count | 11 |
Chemical Component Summary | |
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| Name | (2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Systematic Name (OpenEye OEToolkits) | (2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula | C21 H26 N4 O4 S |
| Molecular Weight | 430.521 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | C[CH](NC(C)=O)C(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc3C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C)NC(=O)C)O |
| Canonical SMILES | CACTVS | 3.385 | C[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C)NC(=O)C)O |
| InChI | InChI | 1.03 | InChI=1S/C21H26N4O4S/c1-12-19(30-11-23-12)16-6-4-15(5-7-16)9-22-20(28)18-8-17(27)10-25(18)21(29)13(2)24-14(3)26/h4-7,11,13,17-18,27H,8-10H2,1-3H3,(H,22,28)(H,24,26)/t13-,17+,18-/m0/s1 |
| InChIKey | InChI | 1.03 | JKHAXURJIZDRKK-VHSSKADRSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 72734456 |
| ChEMBL | CHEMBL4227864 |
