2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;4-[[5-cyano-6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N-cyclohexyl-N-ethylbenzenesulfonamide

C125H133N29O26S7 — CID 157425711

About 2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;4-[[5-cyano-6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N-cyclohexyl-N-ethylbenzenesulfonamide

2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;4-[[5-cyano-6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N-cyclohexyl-N-ethylbenzenesulfonamide (PubChem CID 157425711) has the molecular formula C125H133N29O26S7 and a molecular weight of 2682.08 g/mol. Its IUPAC name is 2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;4-[[5-cyano-6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N-cyclohexyl-N-ethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;4-[[5-cyano-6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N-cyclohexyl-N-ethylbenzenesulfonamide
• PubChem CID: 157425711
• Molecular Formula: C125H133N29O26S7
• Molecular Weight: 2682.08 g/mol
• Exact Mass: 2679.80
• IUPAC Name: 2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;4-[[5-cyano-6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N-cyclohexyl-N-ethylbenzenesulfonamide
• SMILES: CCN(C1CCCCC1)S(=O)(=O)c1ccc(/N=N/c2c(C)c(C#N)c(O)n(CCOCCO)c2=O)cc1.CCc1c(C#N)c(/N=N/c2c(NCCCOC)nc(Nc3c(C)cc(C)cc3C)nc2NCCCOC)nn1-c1nc2cc(S(=O)(=O)N(CC(=O)O)CC(=O)O)ccc2s1.Cc1cc(C)c(Nc2nc(N(c3nc4ccc(S(=O)(=O)Nc5cc(C(=O)O)cc(C(=O)O)c5)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3s2)c(C)c1
• InChI: InChI=1S/C62H54N12O12S4.C38H46N12O8S2.C25H33N5O6S/c1-29-15-31(3)50(32(4)16-29)67-54-51(68-69-55-44(28-63)53(62(8,9)10)70-74(55)61-65-46-14-12-43(27-48(46)88-61)90(85,86)72-41-24-38(58(79)80)21-39(25-41)59(81)82)33(5)19-49(66-54)73(52-34(6)17-30(2)18-35(52)7)60-64-45-13-11-42(26-47(45)87-60)89(83,84)71-40-22-36(56(75)76)20-37(23-40)57(77)78;1-7-28-26(19-39)34(48-50(28)38-42-27-18-25(10-11-29(27)59-38)60(55,56)49(20-30(51)52)21-31(53)54)47-46-33-35(40-12-8-14-57-5)44-37(45-36(33)41-13-9-15-58-6)43-32-23(3)16-22(2)17-24(32)4;1-3-30(20-7-5-4-6-8-20)37(34,35)21-11-9-19(10-12-21)27-28-23-18(2)22(17-26)24(32)29(25(23)33)13-15-36-16-14-31/h11-27,71-72H,1-10H3,(H,66,67)(H,75,76)(H,77,78)(H,79,80)(H,81,82);10-11,16-18H,7-9,12-15,20-21H2,1-6H3,(H,51,52)(H,53,54)(H3,40,41,43,44,45);9-12,20,31-32H,3-8,13-16H2,1-2H3/b69-68+;47-46+;28-27+
• InChIKey: CGGCXYSDMXSNDO-UOHLDASLSA-N
• XLogP: 23.19
• TPSA: 790.92 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 48
• Rotatable Bonds: 51
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2682.08
LogP ≤ 5	23.19
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;4-[[5-cyano-6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N-cyclohexyl-N-ethylbenzenesulfonamide?

The IUPAC name of 2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;4-[[5-cyano-6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N-cyclohexyl-N-ethylbenzenesulfonamide (CID 157425711) is 2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;4-[[5-cyano-6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N-cyclohexyl-N-ethylbenzenesulfonamide.

What is the SMILES notation for 2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;4-[[5-cyano-6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N-cyclohexyl-N-ethylbenzenesulfonamide?

The canonical SMILES for 2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;4-[[5-cyano-6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N-cyclohexyl-N-ethylbenzenesulfonamide is CCN(C1CCCCC1)S(=O)(=O)c1ccc(/N=N/c2c(C)c(C#N)c(O)n(CCOCCO)c2=O)cc1.CCc1c(C#N)c(/N=N/c2c(NCCCOC)nc(Nc3c(C)cc(C)cc3C)nc2NCCCOC)nn1-c1nc2cc(S(=O)(=O)N(CC(=O)O)CC(=O)O)ccc2s1.Cc1cc(C)c(Nc2nc(N(c3nc4ccc(S(=O)(=O)Nc5cc(C(=O)O)cc(C(=O)O)c5)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3s2)c(C)c1.

What is the InChIKey of 2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;4-[[5-cyano-6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N-cyclohexyl-N-ethylbenzenesulfonamide?

The InChIKey is CGGCXYSDMXSNDO-UOHLDASLSA-N. The full InChI is InChI=1S/C62H54N12O12S4.C38H46N12O8S2.C25H33N5O6S/c1-29-15-31(3)50(32(4)16-29)67-54-51(68-69-55-44(28-63)53(62(8,9)10)70-74(55)61-65-46-14-12-43(27-48(46)88-61)90(85,86)72-41-24-38(58(79)80)21-39(25-41)59(81)82)33(5)19-49(66-54)73(52-34(6)17-30(2)18-35(52)7)60-64-45-13-11-42(26-47(45)87-60)89(83,84)71-40-22-36(56(75)76)20-37(23-40)57(77)78;1-7-28-26(19-39)34(48-50(28)38-42-27-18-25(10-11-29(27)59-38)60(55,56)49(20-30(51)52)21-31(53)54)47-46-33-35(40-12-8-14-57-5)44-37(45-36(33)41-13-9-15-58-6)43-32-23(3)16-22(2)17-24(32)4;1-3-30(20-7-5-4-6-8-20)37(34,35)21-11-9-19(10-12-21)27-28-23-18(2)22(17-26)24(32)29(25(23)33)13-15-36-16-14-31/h11-27,71-72H,1-10H3,(H,66,67)(H,75,76)(H,77,78)(H,79,80)(H,81,82);10-11,16-18H,7-9,12-15,20-21H2,1-6H3,(H,51,52)(H,53,54)(H3,40,41,43,44,45);9-12,20,31-32H,3-8,13-16H2,1-2H3/b69-68+;47-46+;28-27+.

What are the key properties of 2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;4-[[5-cyano-6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N-cyclohexyl-N-ethylbenzenesulfonamide?

2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;4-[[5-cyano-6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N-cyclohexyl-N-ethylbenzenesulfonamide has a molecular weight of 2682.08 g/mol, XLogP of 23.19, 51 rotatable bonds, 14 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;4-[[5-cyano-6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N-cyclohexyl-N-ethylbenzenesulfonamide is sourced from PubChem (CID 157425711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).