A1H3O
(2~{R},4~{S})-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 | |
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| Formal Charge | 0 |
| Atom Count | 39 |
| Chiral Atom Count | 4 |
| Bond Count | 39 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | (2~{R},4~{S})-4-(2-methanimidamidoethylsulfanyl)-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid |
| Synonyms | d1_2S_imipenem |
| Systematic Name (OpenEye OEToolkits) | (2~{R},4~{S})-4-(2-methanimidamidoethylsulfanyl)-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid |
| Formula | C12 H19 N3 O4 S |
| Molecular Weight | 301.362 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](C=O)[CH]1C[CH](SCCNC=N)C(=N1)C(O)=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C=O)C1CC(C(=N1)C(=O)O)SCCNC=N)O |
| Canonical SMILES | CACTVS | 3.385 | C[C@@H](O)[C@@H](C=O)[C@H]1C[C@H](SCCNC=N)C(=N1)C(O)=O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | [H]/N=C/NCCS[C@H]1C[C@@H](N=C1C(=O)O)[C@H](C=O)[C@@H](C)O |
| InChI | InChI | 1.06 | 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 |
| InChIKey | InChI | 1.06 | NIJGFQHESQFJAG-KYXWUPHJSA-N |
