WPP
Summary
| Name: | Piperacillin |
| Synonyms: | (2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thi a-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| Formula: | C23 H27 N5 O7 S |
| Formal charge: | 0 |
| Formula weight: | 517.555 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| OpenEye OEToolkits | 1.7.0 | (2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxo-piperazin-1-yl)carbonylamino]-2-phenyl-ethanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C(=O)N(CC)CCN1C(=O)NC(c2ccccc2)C(=O)NC4C(=O)N3C(C(=O)O)C(SC34)(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=O |
| SMILES | CACTVS | 3.370 | CCN1CCN(C(=O)N[CH](C(=O)N[CH]2[CH]3SC(C)(C)[CH](N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccccc2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 |
| InChIKey | InChI | 1.03 | IVBHGBMCVLDMKU-GXNBUGAJSA-N |
