C9D

(2S,5R)-1-formyl-N'-[(3R)-pyrrolidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide

Created:2017-09-20
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count3
Bond Count47
Aromatic Bond Count0
2D diagram of C9D

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Chemical Component Summary

Name(2S,5R)-1-formyl-N'-[(3R)-pyrrolidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide
Synonymsopen form - WCK 5153
Systematic Name (OpenEye OEToolkits)[[(3~{R},6~{S})-1-methanoyl-6-[[[(3~{R})-pyrrolidin-3-yl]carbonylamino]carbamoyl]piperidin-3-yl]amino] hydrogen sulfate
FormulaC12 H21 N5 O7 S
Molecular Weight379.389
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(ONC1CN(C=O)C(CC1)C(=O)NNC(C2CNCC2)=O)(O)=O
SMILESCACTVS3.385O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)NNC(=O)[CH]2CCNC2
SMILESOpenEye OEToolkits2.0.6C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)NNC(=O)C2CCNC2
Canonical SMILESCACTVS3.385 O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NNC(=O)[C@@H]2CCNC2
Canonical SMILESOpenEye OEToolkits2.0.6 C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NNC(=O)[C@@H]2CCNC2
InChIInChI1.03 InChI=1S/C12H21N5O7S/c18-7-17-6-9(16-24-25(21,22)23)1-2-10(17)12(20)15-14-11(19)8-3-4-13-5-8/h7-10,13,16H,1-6H2,(H,14,19)(H,15,20)(H,21,22,23)/t8-,9-,10+/m1/s1
InChIKeyInChI1.03 MPNPDELHXLJIKQ-BBBLOLIVSA-N

Related Resource References

Resource NameReference
PubChem 137349071