2-[3-[2-[2-[(2-azanyl-4-methylsulfanyl-butanoyl)amino]ethanoylamino]ethanoylamino]-6-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]carbonylamino]-9H-xanthen-9-yl]-6-oxidanyl-benzoic acid

Systemtic Name: 2-[3-[2-[2-[(2-azanyl-4-methylsulfanyl-butanoyl)amino]ethanoylamino]ethanoylamino]-6-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]carbonylamino]-9H-xanthen-9-yl]-6-oxidanyl-benzoic acid Openeye Name: 2-[3-[[2-[[2-[(2-amino-4-methylsulfanyl-butanoyl)amino]acetyl]amino]acetyl]amino]-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]-9H-xanthen-9-yl]-6-hydroxy-benzoic acid CAS Name: 2-[3-[[2-[[2-[[2-amino-4-(methylthio)-1-oxobutyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-6-[[oxo-(2,3,4,5,6-pentafluorophenyl)methyl]amino]-9H-xanthen-9-yl]-6-hydroxybenzoic acid IUPAC Name: 2-[3-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]acetyl]amino]-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]-9H-xanthen-9-yl]-6-hydroxybenzoic acid Traditional Name: 2-[3-[[2-[[2-[[2-amino-4-(methylthio)butanoyl]amino]acetyl]amino]acetyl]amino]-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]-9H-xanthen-9-yl]-6-hydroxy-benzoic acid Formula: C36H30F5N5O8S MolecularWeight: 787.709116

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)NCC(=O)NCC(=O)NC1=CC2=C(C=C1)C(C3=C(O2)C=C(C=C3)NC(=O)C4=C(C(=C(C(=C4F)F)F)F)F)C5=C(C(=CC=C5)O)C(=O)O)N

Isomeric SMILES

CSCCC(C(=O)NCC(=O)NCC(=O)NC1=CC2=C(C=C1)C(C3=C(O2)C=C(C=C3)NC(=O)C4=C(C(=C(C(=C4F)F)F)F)F)C5=C(C(=CC=C5)O)C(=O)O)N

InChI

InChI=1S/C36H30F5N5O8S/c1-55-10-9-20(42)34(50)44-13-24(48)43-14-25(49)45-15-5-7-17-22(11-15)54-23-12-16(46-35(51)28-29(37)31(39)33(41)32(40)30(28)38)6-8-18(23)26(17)19-3-2-4-21(47)27(19)36(52)53/h2-8,11-12,20,26,47H,9-10,13-14,42H2,1H3,(H,43,48)(H,44,50)(H,45,49)(H,46,51)(H,52,53)