4-[[3-acetamido-4-[[4-cyano-5-methyl-2-[4-(2-sulfoethylamino)-6-[2-(trioxidanylsulfanyl)ethynylamino]-1,3,5-triazin-2-yl]pyrazol-3-yl]diazenyl]phenyl]-phenyl-amino]butanoic acid

Systemtic Name: 4-[[3-acetamido-4-[[4-cyano-5-methyl-2-[4-(2-sulfoethylamino)-6-[2-(trioxidanylsulfanyl)ethynylamino]-1,3,5-triazin-2-yl]pyrazol-3-yl]diazenyl]phenyl]-phenyl-amino]butanoic acid Openeye Name: 4-(N-[3-acetamido-4-[4-cyano-5-methyl-2-[4-(2-sulfoethylamino)-6-[2-(trioxidanylsulfanyl)ethynylamino]-1,3,5-triazin-2-yl]pyrazol-3-yl]azo-phenyl]anilino)butanoic acid CAS Name: 4-(N-[3-acetamido-4-[[4-cyano-5-methyl-2-[4-(2-sulfoethylamino)-6-[2-(trioxidanylthio)ethynylamino]-1,3,5-triazin-2-yl]-3-pyrazolyl]azo]phenyl]anilino)butanoic acid IUPAC Name: 4-(N-[3-acetamido-4-[[4-cyano-5-methyl-2-[4-(2-sulfoethylamino)-6-[2-(trioxidanylsulfanyl)ethynylamino]-1,3,5-triazin-2-yl]pyrazol-3-yl]diazenyl]phenyl]anilino)butanoic acid Traditional Name: 4-(N-[3-acetamido-4-[4-cyano-5-methyl-2-[4-(2-sulfoethylamino)-6-[2-(trioxidanylthio)ethynylamino]-s-triazin-2-yl]pyrazol-3-yl]azo-phenyl]anilino)butyric acid Formula: C30H30N12O9S2 MolecularWeight: 766.7642

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1C#N)N=NC2=C(C=C(C=C2)N(CCCC(=O)O)C3=CC=CC=C3)NC(=O)C)C4=NC(=NC(=N4)NCCS(=O)(=O)O)NC#CSOOO

Isomeric SMILES

CC1=NN(C(=C1C#N)N=NC2=C(C=C(C=C2)N(CCCC(=O)O)C3=CC=CC=C3)NC(=O)C)C4=NC(=NC(=N4)NCCS(=O)(=O)O)NC#CSOOO

InChI

InChI=1S/C30H30N12O9S2/c1-19-23(18-31)27(42(40-19)30-36-28(32-12-15-52-51-50-46)35-29(37-30)33-13-16-53(47,48)49)39-38-24-11-10-22(17-25(24)34-20(2)43)41(14-6-9-26(44)45)21-7-4-3-5-8-21/h3-5,7-8,10-11,17,46H,6,9,13-14,16H2,1-2H3,(H,34,43)(H,44,45)(H,47,48,49)(H2,32,33,35,36,37)