7-[2-(2-aminophenyl)ethanoylamino]-3-[[5-(butylcarbamoyl)-2H-1,2,3-triazol-4-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[2-(2-aminophenyl)ethanoylamino]-3-[[5-(butylcarbamoyl)-2H-1,2,3-triazol-4-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[2-(2-aminophenyl)acetyl]amino]-3-[[5-(butylcarbamoyl)-2H-triazol-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[2-(2-aminophenyl)-1-oxoethyl]amino]-3-[[[5-[butylamino(oxo)methyl]-2H-triazol-4-yl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[2-(2-aminophenyl)acetyl]amino]-3-[[5-(butylcarbamoyl)-2H-triazol-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[2-(2-aminophenyl)acetyl]amino]-3-[[[5-(butylcarbamoyl)-2H-triazol-4-yl]thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C23H27N7O5S2 MolecularWeight: 545.63438

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)C1=NNN=C1SCC2=C(N3C(C(C3=O)NC(=O)CC4=CC=CC=C4N)SC2)C(=O)O

Isomeric SMILES

CCCCNC(=O)C1=NNN=C1SCC2=C(N3C(C(C3=O)NC(=O)CC4=CC=CC=C4N)SC2)C(=O)O

InChI

InChI=1S/C23H27N7O5S2/c1-2-3-8-25-19(32)16-20(28-29-27-16)36-10-13-11-37-22-17(21(33)30(22)18(13)23(34)35)26-15(31)9-12-6-4-5-7-14(12)24/h4-7,17,22H,2-3,8-11,24H2,1H3,(H,25,32)(H,26,31)(H,34,35)(H,27,28,29)