2-[[3-[azanyl-[2-[1-azanyl-4-[[1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]-2-carboxy-butyl]-6-isothiocyanato-3-oxidanyl-phenyl]methyl]-4-oxidanyl-4-oxidanylidene-butyl]amino]butanedioic acid

Systemtic Name: 2-[[3-[azanyl-[2-[1-azanyl-4-[[1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]-2-carboxy-butyl]-6-isothiocyanato-3-oxidanyl-phenyl]methyl]-4-oxidanyl-4-oxidanylidene-butyl]amino]butanedioic acid Openeye Name: 2-[[3-[amino-[2-[1-amino-2-carboxy-4-[(1-carboxy-3-hydroxy-3-oxo-propyl)amino]butyl]-3-hydroxy-6-isothiocyanato-phenyl]methyl]-4-hydroxy-4-oxo-butyl]amino]butanedioic acid CAS Name: 2-[[3-[amino-[2-[1-amino-2-carboxy-4-[(1,4-dihydroxy-1,4-dioxobutan-2-yl)amino]butyl]-3-hydroxy-6-isothiocyanatophenyl]methyl]-4-hydroxy-4-oxobutyl]amino]butanedioic acid IUPAC Name: 2-[[3-[amino-[2-[1-amino-2-carboxy-4-[(1,4-dihydroxy-1,4-dioxobutan-2-yl)amino]butyl]-3-hydroxy-6-isothiocyanatophenyl]methyl]-4-hydroxy-4-oxobutyl]amino]butanedioic acid Traditional Name: 2-[[3-[amino-[2-[1-amino-2-carboxy-4-[(1-carboxy-3-hydroxy-3-keto-propyl)amino]butyl]-3-hydroxy-6-isothiocyanato-phenyl]methyl]-4-hydroxy-4-keto-butyl]amino]succinic acid Formula: C25H33N5O13S MolecularWeight: 643.62022

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C(=C1N=C=S)C(C(CCNC(CC(=O)O)C(=O)O)C(=O)O)N)C(C(CCNC(CC(=O)O)C(=O)O)C(=O)O)N)O

Isomeric SMILES

C1=CC(=C(C(=C1N=C=S)C(C(CCNC(CC(=O)O)C(=O)O)C(=O)O)N)C(C(CCNC(CC(=O)O)C(=O)O)C(=O)O)N)O

InChI

InChI=1S/C25H33N5O13S/c26-20(10(22(36)37)3-5-28-13(24(40)41)7-16(32)33)18-12(30-9-44)1-2-15(31)19(18)21(27)11(23(38)39)4-6-29-14(25(42)43)8-17(34)35/h1-2,10-11,13-14,20-21,28-29,31H,3-8,26-27H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)