4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-3-(carboxymethyl)-4-cyanopyrazol-1-yl]benzoic acid;bis(4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzoic acid);2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid;1-[6-acetamido-5-[[4-cyano-3-methyl-1-(4-sulfophenyl)pyrazol-5-yl]diazenyl]pyrazin-2-yl]piperidine-3-carboxylic acid

C125H99N49O34S2 — CID 159671245

About 4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-3-(carboxymethyl)-4-cyanopyrazol-1-yl]benzoic acid;bis(4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzoic acid);2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid;1-[6-acetamido-5-[[4-cyano-3-methyl-1-(4-sulfophenyl)pyrazol-5-yl]diazenyl]pyrazin-2-yl]piperidine-3-carboxylic acid

4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-3-(carboxymethyl)-4-cyanopyrazol-1-yl]benzoic acid;bis(4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzoic acid);2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid;1-[6-acetamido-5-[[4-cyano-3-methyl-1-(4-sulfophenyl)pyrazol-5-yl]diazenyl]pyrazin-2-yl]piperidine-3-carboxylic acid (PubChem CID 159671245) has the molecular formula C125H99N49O34S2 and a molecular weight of 2895.61 g/mol. Its IUPAC name is 4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-3-(carboxymethyl)-4-cyanopyrazol-1-yl]benzoic acid;bis(4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzoic acid);2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid;1-[6-acetamido-5-[[4-cyano-3-methyl-1-(4-sulfophenyl)pyrazol-5-yl]diazenyl]pyrazin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-3-(carboxymethyl)-4-cyanopyrazol-1-yl]benzoic acid;bis(4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzoic acid);2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid;1-[6-acetamido-5-[[4-cyano-3-methyl-1-(4-sulfophenyl)pyrazol-5-yl]diazenyl]pyrazin-2-yl]piperidine-3-carboxylic acid
• PubChem CID: 159671245
• Molecular Formula: C125H99N49O34S2
• Molecular Weight: 2895.61 g/mol
• Exact Mass: 2893.70
• IUPAC Name: 4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-3-(carboxymethyl)-4-cyanopyrazol-1-yl]benzoic acid;bis(4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzoic acid);2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid;1-[6-acetamido-5-[[4-cyano-3-methyl-1-(4-sulfophenyl)pyrazol-5-yl]diazenyl]pyrazin-2-yl]piperidine-3-carboxylic acid
• SMILES: CC(=O)Nc1nc(N(CC(=O)O)CC(=O)O)cnc1/N=N/c1c(C#N)c(C)nn1-c1ccc(C(=O)O)cc1.CC(=O)Nc1nc(N(CC(=O)O)CC(=O)O)cnc1/N=N/c1c(C#N)c(C)nn1-c1ccc(C(=O)O)cc1.CC(=O)Nc1nc(N(CC(=O)O)CC(=O)O)cnc1/N=N/c1c(C#N)c(CC(=O)O)nn1-c1ccc(C(=O)O)cc1.CC(=O)Nc1nc(N2CCCC(C(=O)O)C2)cnc1/N=N/c1c(C#N)c(C)nn1-c1ccc(S(=O)(=O)O)cc1.[C-]#[N+]c1cc(C#N)c(C#N)cc1-n1nc(C)c(C#N)c1/N=N/c1ncc(N(c2cccc(C(=O)O)c2)c2nc3ccc(C(=O)O)cc3s2)nc1NC(C)=O
• InChI: InChI=1S/C35H19N13O5S.C23H19N9O9.C23H23N9O6S.2C22H19N9O7/c1-17-24(15-38)32(48(46-17)27-11-22(14-37)21(13-36)10-26(27)39-3)45-44-30-31(41-18(2)49)43-29(16-40-30)47(23-6-4-5-19(9-23)33(50)51)35-42-25-8-7-20(34(52)53)12-28(25)54-35;1-11(33)26-21-20(25-8-16(27-21)31(9-18(36)37)10-19(38)39)28-29-22-14(7-24)15(6-17(34)35)30-32(22)13-4-2-12(3-5-13)23(40)41;1-13-18(10-24)22(32(30-13)16-5-7-17(8-6-16)39(36,37)38)29-28-20-21(26-14(2)33)27-19(11-25-20)31-9-3-4-15(12-31)23(34)35;2*1-11-15(7-23)21(31(29-11)14-5-3-13(4-6-14)22(37)38)28-27-19-20(25-12(2)32)26-16(8-24-19)30(9-17(33)34)10-18(35)36/h4-12,16H,1-2H3,(H,50,51)(H,52,53)(H,41,43,49);2-5,8H,6,9-10H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,26,27,33);5-8,11,15H,3-4,9,12H2,1-2H3,(H,34,35)(H,26,27,33)(H,36,37,38);2*3-6,8H,9-10H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)(H,25,26,32)/b45-44+;2*29-28+;2*28-27+
• InChIKey: MUAGXLTZUGSGPG-FUDYFIASSA-N
• XLogP: 14.74
• TPSA: 1226.35 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 64
• Rotatable Bonds: 48
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2895.61
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	64

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-3-(carboxymethyl)-4-cyanopyrazol-1-yl]benzoic acid;bis(4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzoic acid);2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid;1-[6-acetamido-5-[[4-cyano-3-methyl-1-(4-sulfophenyl)pyrazol-5-yl]diazenyl]pyrazin-2-yl]piperidine-3-carboxylic acid?

The IUPAC name of 4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-3-(carboxymethyl)-4-cyanopyrazol-1-yl]benzoic acid;bis(4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzoic acid);2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid;1-[6-acetamido-5-[[4-cyano-3-methyl-1-(4-sulfophenyl)pyrazol-5-yl]diazenyl]pyrazin-2-yl]piperidine-3-carboxylic acid (CID 159671245) is 4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-3-(carboxymethyl)-4-cyanopyrazol-1-yl]benzoic acid;bis(4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzoic acid);2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid;1-[6-acetamido-5-[[4-cyano-3-methyl-1-(4-sulfophenyl)pyrazol-5-yl]diazenyl]pyrazin-2-yl]piperidine-3-carboxylic acid.

What is the SMILES notation for 4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-3-(carboxymethyl)-4-cyanopyrazol-1-yl]benzoic acid;bis(4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzoic acid);2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid;1-[6-acetamido-5-[[4-cyano-3-methyl-1-(4-sulfophenyl)pyrazol-5-yl]diazenyl]pyrazin-2-yl]piperidine-3-carboxylic acid?

The canonical SMILES for 4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-3-(carboxymethyl)-4-cyanopyrazol-1-yl]benzoic acid;bis(4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzoic acid);2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid;1-[6-acetamido-5-[[4-cyano-3-methyl-1-(4-sulfophenyl)pyrazol-5-yl]diazenyl]pyrazin-2-yl]piperidine-3-carboxylic acid is CC(=O)Nc1nc(N(CC(=O)O)CC(=O)O)cnc1/N=N/c1c(C#N)c(C)nn1-c1ccc(C(=O)O)cc1.CC(=O)Nc1nc(N(CC(=O)O)CC(=O)O)cnc1/N=N/c1c(C#N)c(C)nn1-c1ccc(C(=O)O)cc1.CC(=O)Nc1nc(N(CC(=O)O)CC(=O)O)cnc1/N=N/c1c(C#N)c(CC(=O)O)nn1-c1ccc(C(=O)O)cc1.CC(=O)Nc1nc(N2CCCC(C(=O)O)C2)cnc1/N=N/c1c(C#N)c(C)nn1-c1ccc(S(=O)(=O)O)cc1.[C-]#[N+]c1cc(C#N)c(C#N)cc1-n1nc(C)c(C#N)c1/N=N/c1ncc(N(c2cccc(C(=O)O)c2)c2nc3ccc(C(=O)O)cc3s2)nc1NC(C)=O.

What is the InChIKey of 4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-3-(carboxymethyl)-4-cyanopyrazol-1-yl]benzoic acid;bis(4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzoic acid);2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid;1-[6-acetamido-5-[[4-cyano-3-methyl-1-(4-sulfophenyl)pyrazol-5-yl]diazenyl]pyrazin-2-yl]piperidine-3-carboxylic acid?

The InChIKey is MUAGXLTZUGSGPG-FUDYFIASSA-N. The full InChI is InChI=1S/C35H19N13O5S.C23H19N9O9.C23H23N9O6S.2C22H19N9O7/c1-17-24(15-38)32(48(46-17)27-11-22(14-37)21(13-36)10-26(27)39-3)45-44-30-31(41-18(2)49)43-29(16-40-30)47(23-6-4-5-19(9-23)33(50)51)35-42-25-8-7-20(34(52)53)12-28(25)54-35;1-11(33)26-21-20(25-8-16(27-21)31(9-18(36)37)10-19(38)39)28-29-22-14(7-24)15(6-17(34)35)30-32(22)13-4-2-12(3-5-13)23(40)41;1-13-18(10-24)22(32(30-13)16-5-7-17(8-6-16)39(36,37)38)29-28-20-21(26-14(2)33)27-19(11-25-20)31-9-3-4-15(12-31)23(34)35;2*1-11-15(7-23)21(31(29-11)14-5-3-13(4-6-14)22(37)38)28-27-19-20(25-12(2)32)26-16(8-24-19)30(9-17(33)34)10-18(35)36/h4-12,16H,1-2H3,(H,50,51)(H,52,53)(H,41,43,49);2-5,8H,6,9-10H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,26,27,33);5-8,11,15H,3-4,9,12H2,1-2H3,(H,34,35)(H,26,27,33)(H,36,37,38);2*3-6,8H,9-10H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)(H,25,26,32)/b45-44+;2*29-28+;2*28-27+.

What are the key properties of 4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-3-(carboxymethyl)-4-cyanopyrazol-1-yl]benzoic acid;bis(4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzoic acid);2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid;1-[6-acetamido-5-[[4-cyano-3-methyl-1-(4-sulfophenyl)pyrazol-5-yl]diazenyl]pyrazin-2-yl]piperidine-3-carboxylic acid?

4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-3-(carboxymethyl)-4-cyanopyrazol-1-yl]benzoic acid;bis(4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzoic acid);2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid;1-[6-acetamido-5-[[4-cyano-3-methyl-1-(4-sulfophenyl)pyrazol-5-yl]diazenyl]pyrazin-2-yl]piperidine-3-carboxylic acid has a molecular weight of 2895.61 g/mol, XLogP of 14.74, 48 rotatable bonds, 19 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-3-(carboxymethyl)-4-cyanopyrazol-1-yl]benzoic acid;bis(4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzoic acid);2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid;1-[6-acetamido-5-[[4-cyano-3-methyl-1-(4-sulfophenyl)pyrazol-5-yl]diazenyl]pyrazin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 159671245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).