0RV

(2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-2H-pyrro le-5-carboxylic acid

Created: 2012-05-10
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count5
Bond Count53
Aromatic Bond Count0
2D diagram of 0RV
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Chemical Component Summary

Name(2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-2H-pyrro le-5-carboxylic acid
SynonymsMeropenem, hydroxylated form
Systematic Name (OpenEye OEToolkits)(2S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2H-pyrrole-5-carboxylic acid
FormulaC17 H25 N3 O6 S
Molecular Weight399.462
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(C(O)C)C2N=C(C(SC1CC(C(=O)N(C)C)NC1)=C2C)C(=O)O
SMILESCACTVS3.370C[CH](O)[CH]([CH]1N=C(C(O)=O)C(=C1C)S[CH]2CN[CH](C2)C(=O)N(C)C)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC1=C(C(=NC1C(C(C)O)C(=O)O)C(=O)O)SC2CC(NC2)C(=O)N(C)C
Canonical SMILESCACTVS3.370 C[C@@H](O)[C@H]([C@@H]1N=C(C(O)=O)C(=C1C)S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC1=C(C(=N[C@H]1[C@@H]([C@@H](C)O)C(=O)O)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)N(C)C
InChIInChI1.03 InChI=1S/C17H25N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h8-12,18,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t8-,9+,10+,11-,12-/m1/s1
InChIKeyInChI1.03 AGLQJULLKPLWOW-YBXAARCKSA-N

Related Resource References

Resource NameReference
PubChem 137347886