2-[[4-[2-acetamido-3-[[5-[(4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl)amino]-5-oxidanylidene-pentyl]amino]-3-oxidanylidene-propyl]-2-propan-2-yl-phenyl]-(carboxycarbonyl)amino]benzoic acid

Systemtic Name: 2-[[4-[2-acetamido-3-[[5-[(4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl)amino]-5-oxidanylidene-pentyl]amino]-3-oxidanylidene-propyl]-2-propan-2-yl-phenyl]-(carboxycarbonyl)amino]benzoic acid Openeye Name: 2-[4-[2-acetamido-3-[[5-[(1-carboxy-3-methylsulfanyl-propyl)amino]-5-oxo-pentyl]amino]-3-oxo-propyl]-2-isopropyl-N-oxalo-anilino]benzoic acid CAS Name: 2-[4-[2-acetamido-3-[[5-[[1-hydroxy-4-(methylthio)-1-oxobutan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropyl]-N-oxalo-2-propan-2-ylanilino]benzoic acid IUPAC Name: 2-[4-[2-acetamido-3-[[5-[(1-hydroxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-5-oxopentyl]amino]-3-oxopropyl]-N-oxalo-2-propan-2-ylanilino]benzoic acid Traditional Name: 2-[4-[2-acetamido-3-[[5-[[1-carboxy-3-(methylthio)propyl]amino]-5-keto-pentyl]amino]-3-keto-propyl]-2-isopropyl-N-oxalo-anilino]benzoic acid Formula: C33H42N4O10S MolecularWeight: 686.77238

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=C(C=CC(=C1)CC(C(=O)NCCCCC(=O)NC(CCSC)C(=O)O)NC(=O)C)N(C2=CC=CC=C2C(=O)O)C(=O)C(=O)O

Isomeric SMILES

CC(C)C1=C(C=CC(=C1)CC(C(=O)NCCCCC(=O)NC(CCSC)C(=O)O)NC(=O)C)N(C2=CC=CC=C2C(=O)O)C(=O)C(=O)O

InChI

InChI=1S/C33H42N4O10S/c1-19(2)23-17-21(12-13-27(23)37(30(41)33(46)47)26-10-6-5-9-22(26)31(42)43)18-25(35-20(3)38)29(40)34-15-8-7-11-28(39)36-24(32(44)45)14-16-48-4/h5-6,9-10,12-13,17,19,24-25H,7-8,11,14-16,18H2,1-4H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)(H,46,47)