JPP

Piperacillin (Open Form)

Created:2013-07-18
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count4
Bond Count67
Aromatic Bond Count6
2D diagram of JPP

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Chemical Component Summary

NamePiperacillin (Open Form)
Systematic Name (OpenEye OEToolkits)(2R,4S)-2-[(1R)-1-[[(2R)-2-[[4-ethyl-2,3-bis(oxidanylidene)piperazin-1-yl]carbonylamino]-2-phenyl-ethanoyl]amino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
FormulaC23 H29 N5 O7 S
Molecular Weight519.571
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)NC(=O)N3C(=O)C(=O)N(CC)CC3
SMILESCACTVS3.385CCN1CCN(C(=O)N[CH](C(=O)N[CH](C=O)[CH]2N[CH](C(O)=O)C(C)(C)S2)c3ccccc3)C(=O)C1=O
SMILESOpenEye OEToolkits1.7.6CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccccc2)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(=O)O
Canonical SMILESCACTVS3.385 CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](C=O)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)c3ccccc3)C(=O)C1=O
Canonical SMILESOpenEye OEToolkits1.7.6 CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C(=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(=O)O
InChIInChI1.03 InChI=1S/C23H29N5O7S/c1-4-27-10-11-28(20(32)19(27)31)22(35)25-15(13-8-6-5-7-9-13)17(30)24-14(12-29)18-26-16(21(33)34)23(2,3)36-18/h5-9,12,14-16,18,26H,4,10-11H2,1-3H3,(H,24,30)(H,25,35)(H,33,34)/t14-,15-,16+,18-/m1/s1
InChIKeyInChI1.03 CJYMHKMECTVNSA-XLMAVXFVSA-N

Related Resource References

Resource NameReference
PubChem 78225432