2-[[[5-[3-[2-[2-[3-[[2-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid

C50H62N10O9S — CID 91612874

About 2-[[[5-[3-[2-[2-[3-[[2-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid

2-[[[5-[3-[2-[2-[3-[[2-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid (PubChem CID 91612874) has the molecular formula C50H62N10O9S and a molecular weight of 979.17 g/mol. Its IUPAC name is 2-[[[5-[3-[2-[2-[3-[[2-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[[5-[3-[2-[2-[3-[[2-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid
• PubChem CID: 91612874
• Molecular Formula: C50H62N10O9S
• Molecular Weight: 979.17 g/mol
• Exact Mass: 978.44
• IUPAC Name: 2-[[[5-[3-[2-[2-[3-[[2-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid
• SMILES: CC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C1=NNN(CC(=O)NCCCOCCOCCOCCCNC(=O)c2ccc(/N=N/Cc3ccccc3S(=O)(=O)O)nc2)N1
• InChI: InChI=1S/C50H62N10O9S/c1-50(2,23-11-12-28-69-47-34-42(38-15-5-3-6-16-38)33-43(55-47)39-17-7-4-8-18-39)49-57-59-60(58-49)37-46(61)51-24-13-26-66-29-31-68-32-30-67-27-14-25-52-48(62)41-21-22-45(53-35-41)56-54-36-40-19-9-10-20-44(40)70(63,64)65/h3-10,15-22,33-35,59H,11-14,23-32,36-37H2,1-2H3,(H,51,61)(H,52,62)(H,57,58)(H,63,64,65)/b56-54+
• InChIKey: PRDGYCOYMZCKOE-JFHLGGJVSA-N
• XLogP: 6.93
• TPSA: 239.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.17
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	5
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-[3-[2-[2-[3-[[2-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid?

The IUPAC name of 2-[[[5-[3-[2-[2-[3-[[2-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid (CID 91612874) is 2-[[[5-[3-[2-[2-[3-[[2-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[[5-[3-[2-[2-[3-[[2-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid?

The canonical SMILES for 2-[[[5-[3-[2-[2-[3-[[2-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid is CC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C1=NNN(CC(=O)NCCCOCCOCCOCCCNC(=O)c2ccc(/N=N/Cc3ccccc3S(=O)(=O)O)nc2)N1.

What is the InChIKey of 2-[[[5-[3-[2-[2-[3-[[2-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid?

The InChIKey is PRDGYCOYMZCKOE-JFHLGGJVSA-N. The full InChI is InChI=1S/C50H62N10O9S/c1-50(2,23-11-12-28-69-47-34-42(38-15-5-3-6-16-38)33-43(55-47)39-17-7-4-8-18-39)49-57-59-60(58-49)37-46(61)51-24-13-26-66-29-31-68-32-30-67-27-14-25-52-48(62)41-21-22-45(53-35-41)56-54-36-40-19-9-10-20-44(40)70(63,64)65/h3-10,15-22,33-35,59H,11-14,23-32,36-37H2,1-2H3,(H,51,61)(H,52,62)(H,57,58)(H,63,64,65)/b56-54+.

What are the key properties of 2-[[[5-[3-[2-[2-[3-[[2-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid?

2-[[[5-[3-[2-[2-[3-[[2-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid has a molecular weight of 979.17 g/mol, XLogP of 6.93, 30 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[5-[3-[2-[2-[3-[[2-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid is sourced from PubChem (CID 91612874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).