(4R)-4-methyl-3-[(3S,5S)-5-[2-(1-methylpiperazin-1-ium-1-yl)ethylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Systemtic Name: (4R)-4-methyl-3-[(3S,5S)-5-[2-(1-methylpiperazin-1-ium-1-yl)ethylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Openeye Name: (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[2-(1-methylpiperazin-1-ium-1-yl)ethylcarbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid CAS Name: (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S,5S)-5-[[2-(1-methyl-1-piperazin-1-iumyl)ethylamino]-oxomethyl]-3-pyrrolidinyl]thio]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid IUPAC Name: (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[2-(1-methylpiperazin-1-ium-1-yl)ethylcarbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Traditional Name: (4R)-6-[(1R)-1-hydroxyethyl]-7-keto-4-methyl-3-[[(3S,5S)-5-[2-(1-methylpiperazin-1-ium-1-yl)ethylcarbamoyl]pyrrolidin-3-yl]thio]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Formula: C22H36N5O5S+ MolecularWeight: 482.61674

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NCC[N+]4(CCNCC4)C)C(=O)O)C(C)O

Isomeric SMILES

C[C@@H]1C2C(C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)NCC[N+]4(CCNCC4)C)C(=O)O)[C@@H](C)O

InChI

InChI=1S/C22H35N5O5S/c1-12-17-16(13(2)28)21(30)26(17)18(22(31)32)19(12)33-14-10-15(25-11-14)20(29)24-6-9-27(3)7-4-23-5-8-27/h12-17,23,25,28H,4-11H2,1-3H3,(H-,24,29,31,32)/p+1/t12-,13-,14+,15+,16?,17?/m1/s1