(4R,5S,6S)-3-[(3S,5S)-5-[4-(2-azanyl-2-oxidanylidene-ethyl)-4-methyl-piperazin-4-ium-1-yl]carbonylpyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride

Systemtic Name: (4R,5S,6S)-3-[(3S,5S)-5-[4-(2-azanyl-2-oxidanylidene-ethyl)-4-methyl-piperazin-4-ium-1-yl]carbonylpyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride Openeye Name: (4R,5S,6S)-3-[(3S,5S)-5-[4-(2-amino-2-oxo-ethyl)-4-methyl-piperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride CAS Name: (4R,5S,6S)-3-[[(3S,5S)-5-[[4-(2-amino-2-oxoethyl)-4-methyl-1-piperazin-4-iumyl]-oxomethyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-[4-(2-amino-2-oxoethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride Traditional Name: (4R,5S,6S)-3-[[(3S,5S)-5-[4-(2-amino-2-keto-ethyl)-4-methyl-piperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]thio]-6-[(1R)-1-hydroxyethyl]-7-keto-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride Formula: C22H34ClN5O6S MolecularWeight: 532.05326

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N4CC[N+](CC4)(C)CC(=O)N)C(=O)O)C(C)O.[Cl-]

Isomeric SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N4CC[N+](CC4)(C)CC(=O)N)C(=O)O)[C@@H](C)O.[Cl-]

InChI

InChI=1S/C22H33N5O6S.ClH/c1-11-17-16(12(2)28)21(31)26(17)18(22(32)33)19(11)34-13-8-14(24-9-13)20(30)25-4-6-27(3,7-5-25)10-15(23)29;/h11-14,16-17,24,28H,4-10H2,1-3H3,(H2-,23,29,32,33);1H/t11-,12-,13+,14+,16-,17-;/m1./s1