5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylsulfanyl-propanoyl]amino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylsulfanyl-propanoyl]amino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-[[2-(tert-butoxycarbonylamino)-3-methylsulfonylsulfanyl-propanoyl]amino]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 2-(3-hydroxy-6-oxo-9-xanthenyl)-5-[[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-3-(methylsulfonylthio)-1-oxopropyl]amino]benzoic acid IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylsulfanylpropanoyl]amino]benzoic acid Traditional Name: 5-[[2-(tert-butoxycarbonylamino)-3-(mesylthio)propanoyl]amino]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C29H28N2O10S2 MolecularWeight: 628.67002

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NC(CSS(=O)(=O)C)C(=O)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

Isomeric SMILES

CC(C)(C)OC(=O)NC(CSS(=O)(=O)C)C(=O)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

InChI

InChI=1S/C29H28N2O10S2/c1-29(2,3)41-28(37)31-22(14-42-43(4,38)39)26(34)30-15-5-8-18(21(11-15)27(35)36)25-19-9-6-16(32)12-23(19)40-24-13-17(33)7-10-20(24)25/h5-13,22,32H,14H2,1-4H3,(H,30,34)(H,31,37)(H,35,36)