2-[[[5-[[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-[3-[2-[2-[3-[[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid

C57H70N10O13S — CID 90802181

About 2-[[[5-[[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-[3-[2-[2-[3-[[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid

2-[[[5-[[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-[3-[2-[2-[3-[[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid (PubChem CID 90802181) has the molecular formula C57H70N10O13S and a molecular weight of 1135.31 g/mol. Its IUPAC name is 2-[[[5-[[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-[3-[2-[2-[3-[[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[[5-[[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-[3-[2-[2-[3-[[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid
• PubChem CID: 90802181
• Molecular Formula: C57H70N10O13S
• Molecular Weight: 1135.31 g/mol
• Exact Mass: 1134.48
• IUPAC Name: 2-[[[5-[[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-[3-[2-[2-[3-[[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid
• SMILES: CC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)CNC(=O)C(CC(=O)NCCCOCCOCCOCCCNC(=O)Cc1[nH]c(=O)[nH]c1O)NC(=O)c1ccc(/N=N/Cc2ccccc2S(=O)(=O)O)nc1
• InChI: InChI=1S/C57H70N10O13S/c1-57(2,23-11-12-28-80-52-34-44(40-15-5-3-6-16-40)33-45(63-52)41-17-7-4-8-18-41)39-61-54(71)46(64-53(70)43-21-22-49(60-37-43)67-62-38-42-19-9-10-20-48(42)81(74,75)76)35-50(68)58-24-13-26-77-29-31-79-32-30-78-27-14-25-59-51(69)36-47-55(72)66-56(73)65-47/h3-10,15-22,33-34,37,46,72H,11-14,23-32,35-36,38-39H2,1-2H3,(H,58,68)(H,59,69)(H,61,71)(H,64,70)(H2,65,66,73)(H,74,75,76)/b67-62+
• InChIKey: YIHZAVFFIHNPAP-LBVHSJQDSA-N
• XLogP: 6.25
• TPSA: 327.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1135.31
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-[3-[2-[2-[3-[[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid?

The IUPAC name of 2-[[[5-[[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-[3-[2-[2-[3-[[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid (CID 90802181) is 2-[[[5-[[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-[3-[2-[2-[3-[[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[[5-[[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-[3-[2-[2-[3-[[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid?

The canonical SMILES for 2-[[[5-[[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-[3-[2-[2-[3-[[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid is CC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)CNC(=O)C(CC(=O)NCCCOCCOCCOCCCNC(=O)Cc1[nH]c(=O)[nH]c1O)NC(=O)c1ccc(/N=N/Cc2ccccc2S(=O)(=O)O)nc1.

What is the InChIKey of 2-[[[5-[[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-[3-[2-[2-[3-[[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid?

The InChIKey is YIHZAVFFIHNPAP-LBVHSJQDSA-N. The full InChI is InChI=1S/C57H70N10O13S/c1-57(2,23-11-12-28-80-52-34-44(40-15-5-3-6-16-40)33-45(63-52)41-17-7-4-8-18-41)39-61-54(71)46(64-53(70)43-21-22-49(60-37-43)67-62-38-42-19-9-10-20-48(42)81(74,75)76)35-50(68)58-24-13-26-77-29-31-79-32-30-78-27-14-25-59-51(69)36-47-55(72)66-56(73)65-47/h3-10,15-22,33-34,37,46,72H,11-14,23-32,35-36,38-39H2,1-2H3,(H,58,68)(H,59,69)(H,61,71)(H,64,70)(H2,65,66,73)(H,74,75,76)/b67-62+.

What are the key properties of 2-[[[5-[[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-[3-[2-[2-[3-[[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid?

2-[[[5-[[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-[3-[2-[2-[3-[[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid has a molecular weight of 1135.31 g/mol, XLogP of 6.25, 35 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[5-[[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-[3-[2-[2-[3-[[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid is sourced from PubChem (CID 90802181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).