9BT
(2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(2-oxidanylethanoylamino)butanoyl]-~{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 | 66 |
| Chiral Atom Count | 3 |
| Bond Count | 68 |
| Aromatic Bond Count | 11 |
Chemical Component Summary | |
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| Name | (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(2-oxidanylethanoylamino)butanoyl]-~{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})-3,3-dimethyl-2-(2-oxidanylethanoylamino)butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula | C24 H32 N4 O5 S |
| Molecular Weight | 488.6 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)CO)C(C)(C)C)cc2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CO)O |
| Canonical SMILES | CACTVS | 3.385 | Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CO)C(C)(C)C)cc2 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CO)O |
| InChI | InChI | 1.03 | InChI=1S/C24H32N4O5S/c1-14-20(34-13-26-14)16-7-5-15(6-8-16)10-25-22(32)18-9-17(30)11-28(18)23(33)21(24(2,3)4)27-19(31)12-29/h5-8,13,17-18,21,29-30H,9-12H2,1-4H3,(H,25,32)(H,27,31)/t17-,18+,21-/m1/s1 |
| InChIKey | InChI | 1.03 | OFCMFZVSIVJIET-LVCYWYKZSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 129900321 |
| ChEMBL | CHEMBL4225856 |
