(6S)-7-[[2,2-bis(fluoranyl)-2-methylsulfanyl-ethanoyl]-fluoranyl-amino]-3-[4-(dipropylamino)-4-oxidanylidene-1-(2H-1,2,3,4-tetrazol-5-ylsulfanyl)butyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: (6S)-7-[[2,2-bis(fluoranyl)-2-methylsulfanyl-ethanoyl]-fluoranyl-amino]-3-[4-(dipropylamino)-4-oxidanylidene-1-(2H-1,2,3,4-tetrazol-5-ylsulfanyl)butyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: (6S)-7-[(2,2-difluoro-2-methylsulfanyl-acetyl)-fluoro-amino]-3-[4-(dipropylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: (6S)-7-[[2,2-difluoro-2-(methylthio)-1-oxoethyl]-fluoroamino]-3-[4-(dipropylamino)-4-oxo-1-(2H-tetrazol-5-ylthio)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: (6S)-7-[(2,2-difluoro-2-methylsulfanylacetyl)-fluoroamino]-3-[4-(dipropylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: (6S)-7-[[2,2-difluoro-2-(methylthio)acetyl]-fluoro-amino]-3-[4-(dipropylamino)-4-keto-1-(2H-tetrazol-5-ylthio)butyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C21H28F3N7O5S3 MolecularWeight: 611.68113

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Descriptors Computed from Structure

Canonical SMILES:

CCCN(CCC)C(=O)CCC(C1=C(N2C(C(C2=O)N(C(=O)C(F)(F)SC)F)SC1)C(=O)O)SC3=NNN=N3

Isomeric SMILES

CCCN(CCC)C(=O)CCC(C1=C(N2[C@H](C(C2=O)N(C(=O)C(F)(F)SC)F)SC1)C(=O)O)SC3=NNN=N3

InChI

InChI=1S/C21H28F3N7O5S3/c1-4-8-29(9-5-2)13(32)7-6-12(39-20-25-27-28-26-20)11-10-38-17-15(16(33)30(17)14(11)18(34)35)31(24)19(36)21(22,23)37-3/h12,15,17H,4-10H2,1-3H3,(H,34,35)(H,25,26,27,28)/t12?,15?,17-/m0/s1