(4R,5S,6S)-4-methyl-3-[(3S,5S)-5-[methyl-[3-(1-methylpyridin-1-ium-4-yl)propyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Systemtic Name: (4R,5S,6S)-4-methyl-3-[(3S,5S)-5-[methyl-[3-(1-methylpyridin-1-ium-4-yl)propyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate Openeye Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[methyl-[3-(1-methylpyridin-1-ium-4-yl)propyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate CAS Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S,5S)-5-[[methyl-[3-(1-methyl-4-pyridin-1-iumyl)propyl]amino]-oxomethyl]-3-pyrrolidinyl]thio]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[methyl-[3-(1-methylpyridin-1-ium-4-yl)propyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate Traditional Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-7-keto-4-methyl-3-[[(3S,5S)-5-[methyl-[3-(1-methylpyridin-1-ium-4-yl)propyl]carbamoyl]pyrrolidin-3-yl]thio]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate Formula: C25H34N4O5S MolecularWeight: 502.62626

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)CCCC4=CC=[N+](C=C4)C)C(=O)[O-])C(C)O

Isomeric SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)CCCC4=CC=[N+](C=C4)C)C(=O)[O-])[C@@H](C)O

InChI

InChI=1S/C25H34N4O5S/c1-14-20-19(15(2)30)24(32)29(20)21(25(33)34)22(14)35-17-12-18(26-13-17)23(31)28(4)9-5-6-16-7-10-27(3)11-8-16/h7-8,10-11,14-15,17-20,26,30H,5-6,9,12-13H2,1-4H3/t14-,15-,17+,18+,19-,20-/m1/s1