A1H3N

(2~{R},4~{R})-4-(2-methanimidamidoethylsulfanyl)-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid

Created:2024-02-05
Last modified:  2025-01-22

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Chemical Details

Formal Charge0
Atom Count39
Chiral Atom Count4
Bond Count39
Aromatic Bond Count0
2D diagram of A1H3N
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Chemical Component Summary

Name(2~{R},4~{R})-4-(2-methanimidamidoethylsulfanyl)-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
SynonymsImipenem
Systematic Name (OpenEye OEToolkits)(2~{R},4~{R})-4-(2-methanimidamidoethylsulfanyl)-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
FormulaC12 H19 N3 O4 S
Molecular Weight301.362
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[CH](O)[CH](C=O)[CH]1C[CH](SCCNC=N)C(=N1)C(O)=O
SMILESOpenEye OEToolkits2.0.7CC(C(C=O)C1CC(C(=N1)C(=O)O)SCCNC=N)O
Canonical SMILESCACTVS3.385 C[C@@H](O)[C@@H](C=O)[C@H]1C[C@@H](SCCNC=N)C(=N1)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 [H]/N=C/NCCS[C@@H]1C[C@@H](N=C1C(=O)O)[C@H](C=O)[C@@H](C)O
InChIInChI1.06 InChI=1S/C12H19N3O4S/c1-7(17)8(5-16)9-4-10(11(15-9)12(18)19)20-3-2-14-6-13/h5-10,17H,2-4H2,1H3,(H2,13,14)(H,18,19)/t7-,8-,9-,10-/m1/s1
InChIKeyInChI1.06 NIJGFQHESQFJAG-ZYUZMQFOSA-N