dodecyl 3-[[2-[4-[[1-[2,5-bis(chloranyl)-4-[(4-morpholin-4-yl-3-sulfamoyl-phenyl)sulfamoyl]phenyl]-3-cyano-pyrrol-2-yl]diazenyl]-2-chloranyl-6-(propanoylamino)phenoxy]-3-oxidanylidene-butanoyl]amino]-4-chloranyl-benzoate

Systemtic Name: dodecyl 3-[[2-[4-[[1-[2,5-bis(chloranyl)-4-[(4-morpholin-4-yl-3-sulfamoyl-phenyl)sulfamoyl]phenyl]-3-cyano-pyrrol-2-yl]diazenyl]-2-chloranyl-6-(propanoylamino)phenoxy]-3-oxidanylidene-butanoyl]amino]-4-chloranyl-benzoate Openeye Name: dodecyl 4-chloro-3-[[2-[2-chloro-4-[3-cyano-1-[2,5-dichloro-4-[(4-morpholino-3-sulfamoyl-phenyl)sulfamoyl]phenyl]pyrrol-2-yl]azo-6-(propanoylamino)phenoxy]-3-oxo-butanoyl]amino]benzoate CAS Name: 4-chloro-3-[[2-[2-chloro-4-[[3-cyano-1-[2,5-dichloro-4-[[4-(4-morpholinyl)-3-sulfamoylphenyl]sulfamoyl]phenyl]-2-pyrrolyl]azo]-6-(1-oxopropylamino)phenoxy]-1,3-dioxobutyl]amino]benzoic acid dodecyl ester IUPAC Name: dodecyl 4-chloro-3-[[2-[2-chloro-4-[[3-cyano-1-[2,5-dichloro-4-[(4-morpholin-4-yl-3-sulfamoylphenyl)sulfamoyl]phenyl]pyrrol-2-yl]diazenyl]-6-(propanoylamino)phenoxy]-3-oxobutanoyl]amino]benzoate Traditional Name: 4-chloro-3-[[2-[2-chloro-4-[3-cyano-1-[2,5-dichloro-4-[(4-morpholino-3-sulfamoyl-phenyl)sulfamoyl]phenyl]pyrrol-2-yl]azo-6-propionamido-phenoxy]-3-keto-butanoyl]amino]benzoic acid lauryl ester Formula: C53H59Cl4N9O11S2 MolecularWeight: 1204.03126

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)C)OC2=C(C=C(C=C2Cl)N=NC3=C(C=CN3C4=CC(=C(C=C4Cl)S(=O)(=O)NC5=CC(=C(C=C5)N6CCOCC6)S(=O)(=O)N)Cl)C#N)NC(=O)CC

Isomeric SMILES

CCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)C)OC2=C(C=C(C=C2Cl)N=NC3=C(C=CN3C4=CC(=C(C=C4Cl)S(=O)(=O)NC5=CC(=C(C=C5)N6CCOCC6)S(=O)(=O)N)Cl)C#N)NC(=O)CC

InChI

InChI=1S/C53H59Cl4N9O11S2/c1-4-6-7-8-9-10-11-12-13-14-23-76-53(70)34-15-17-38(54)42(26-34)61-52(69)49(33(3)67)77-50-41(57)27-37(28-43(50)60-48(68)5-2)62-63-51-35(32-58)19-20-66(51)45-30-40(56)46(31-39(45)55)79(73,74)64-36-16-18-44(47(29-36)78(59,71)72)65-21-24-75-25-22-65/h15-20,26-31,49,64H,4-14,21-25H2,1-3H3,(H,60,68)(H,61,69)(H2,59,71,72)