2-[[2-[3-tert-butyl-5-[[6-(N-butyl-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]pentanoic acid;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid

C113H132N30O16S4 — CID 158903119

About 2-[[2-[3-tert-butyl-5-[[6-(N-butyl-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]pentanoic acid;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid

2-[[2-[3-tert-butyl-5-[[6-(N-butyl-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]pentanoic acid;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid (PubChem CID 158903119) has the molecular formula C113H132N30O16S4 and a molecular weight of 2294.76 g/mol. Its IUPAC name is 2-[[2-[3-tert-butyl-5-[[6-(N-butyl-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]pentanoic acid;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-tert-butyl-5-[[6-(N-butyl-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]pentanoic acid;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid
• PubChem CID: 158903119
• Molecular Formula: C113H132N30O16S4
• Molecular Weight: 2294.76 g/mol
• Exact Mass: 2292.93
• IUPAC Name: 2-[[2-[3-tert-butyl-5-[[6-(N-butyl-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]pentanoic acid;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid
• SMILES: CCC(CC(=O)O)NS(=O)(=O)c1ccc2nc(-n3nc(C(C)(C)C)c(C#N)c3/N=N/c3c(C)cc(N(C)c4c(C)cc(C)cc4C)nc3Nc3c(C)cc(C)cc3C)sc2c1.CCCCN(c1cc(C)c(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)N(CC(=O)O)CC(=O)O)cc3s2)c(Nc2c(C)cc(C)cc2C)n1)c1c(C)cc(C)cc1C.Cc1nc(/N=N/c2ncc(N(C)CC(C)O)nc2NCC(C)O)n(-c2ccc(C(=O)O)cc2[N+](=O)[O-])n1
• InChI: InChI=1S/C47H54N10O6S2.C45H52N10O4S2.C21H26N10O6/c1-12-13-16-56(42-31(7)19-27(3)20-32(42)8)37-21-30(6)41(44(50-37)51-40-28(4)17-26(2)18-29(40)5)52-53-45-34(23-48)43(47(9,10)11)54-57(45)46-49-35-15-14-33(22-36(35)64-46)65(62,63)55(24-38(58)59)25-39(60)61;1-13-31(21-37(56)57)53-61(58,59)32-14-15-34-35(22-32)60-44(47-34)55-43(33(23-46)41(52-55)45(9,10)11)51-50-39-28(6)20-36(54(12)40-29(7)18-25(3)19-30(40)8)48-42(39)49-38-26(4)16-24(2)17-27(38)5;1-11(32)8-22-18-19(23-9-17(25-18)29(4)10-12(2)33)26-27-21-24-13(3)28-30(21)15-6-5-14(20(34)35)7-16(15)31(36)37/h14-15,17-22H,12-13,16,24-25H2,1-11H3,(H,50,51)(H,58,59)(H,60,61);14-20,22,31,53H,13,21H2,1-12H3,(H,48,49)(H,56,57);5-7,9,11-12,32-33H,8,10H2,1-4H3,(H,22,25)(H,34,35)/b53-52+;51-50+;27-26+
• InChIKey: JFRUQPJQWAKBCT-NHMVKLQSSA-N
• XLogP: 23.12
• TPSA: 627.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 41
• Rotatable Bonds: 40
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2294.76
LogP ≤ 5	23.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-tert-butyl-5-[[6-(N-butyl-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]pentanoic acid;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid?

The IUPAC name of 2-[[2-[3-tert-butyl-5-[[6-(N-butyl-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]pentanoic acid;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid (CID 158903119) is 2-[[2-[3-tert-butyl-5-[[6-(N-butyl-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]pentanoic acid;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid.

What is the SMILES notation for 2-[[2-[3-tert-butyl-5-[[6-(N-butyl-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]pentanoic acid;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid?

The canonical SMILES for 2-[[2-[3-tert-butyl-5-[[6-(N-butyl-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]pentanoic acid;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid is CCC(CC(=O)O)NS(=O)(=O)c1ccc2nc(-n3nc(C(C)(C)C)c(C#N)c3/N=N/c3c(C)cc(N(C)c4c(C)cc(C)cc4C)nc3Nc3c(C)cc(C)cc3C)sc2c1.CCCCN(c1cc(C)c(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)N(CC(=O)O)CC(=O)O)cc3s2)c(Nc2c(C)cc(C)cc2C)n1)c1c(C)cc(C)cc1C.Cc1nc(/N=N/c2ncc(N(C)CC(C)O)nc2NCC(C)O)n(-c2ccc(C(=O)O)cc2[N+](=O)[O-])n1.

What is the InChIKey of 2-[[2-[3-tert-butyl-5-[[6-(N-butyl-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]pentanoic acid;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid?

The InChIKey is JFRUQPJQWAKBCT-NHMVKLQSSA-N. The full InChI is InChI=1S/C47H54N10O6S2.C45H52N10O4S2.C21H26N10O6/c1-12-13-16-56(42-31(7)19-27(3)20-32(42)8)37-21-30(6)41(44(50-37)51-40-28(4)17-26(2)18-29(40)5)52-53-45-34(23-48)43(47(9,10)11)54-57(45)46-49-35-15-14-33(22-36(35)64-46)65(62,63)55(24-38(58)59)25-39(60)61;1-13-31(21-37(56)57)53-61(58,59)32-14-15-34-35(22-32)60-44(47-34)55-43(33(23-46)41(52-55)45(9,10)11)51-50-39-28(6)20-36(54(12)40-29(7)18-25(3)19-30(40)8)48-42(39)49-38-26(4)16-24(2)17-27(38)5;1-11(32)8-22-18-19(23-9-17(25-18)29(4)10-12(2)33)26-27-21-24-13(3)28-30(21)15-6-5-14(20(34)35)7-16(15)31(36)37/h14-15,17-22H,12-13,16,24-25H2,1-11H3,(H,50,51)(H,58,59)(H,60,61);14-20,22,31,53H,13,21H2,1-12H3,(H,48,49)(H,56,57);5-7,9,11-12,32-33H,8,10H2,1-4H3,(H,22,25)(H,34,35)/b53-52+;51-50+;27-26+.

What are the key properties of 2-[[2-[3-tert-butyl-5-[[6-(N-butyl-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]pentanoic acid;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid?

2-[[2-[3-tert-butyl-5-[[6-(N-butyl-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]pentanoic acid;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid has a molecular weight of 2294.76 g/mol, XLogP of 23.12, 40 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-tert-butyl-5-[[6-(N-butyl-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]pentanoic acid;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid is sourced from PubChem (CID 158903119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).