2-[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[(2E)-2-[(2-methoxyperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid

C50H50N6O11S — CID 59078078

About 2-[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[(2E)-2-[(2-methoxyperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid

2-[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[(2E)-2-[(2-methoxyperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid (PubChem CID 59078078) has the molecular formula C50H50N6O11S and a molecular weight of 943.05 g/mol. Its IUPAC name is 2-[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[(2E)-2-[(2-methoxyperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[(2E)-2-[(2-methoxyperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid
• PubChem CID: 59078078
• Molecular Formula: C50H50N6O11S
• Molecular Weight: 943.05 g/mol
• Exact Mass: 942.33
• IUPAC Name: 2-[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[(2E)-2-[(2-methoxyperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid
• SMILES: COOOSc1ccccc1/C=N/Nc1ccc(C(=O)NCCCOc2ccc(CC(NC(=O)CCCCCOc3cc(-c4ccc5c(c4)OCO5)cc(-c4ccccc4)n3)C(=O)O)cc2)cn1
• InChI: InChI=1S/C50H50N6O11S/c1-61-66-67-68-45-14-8-7-13-37(45)32-53-56-46-23-19-38(31-52-46)49(58)51-24-10-26-62-40-20-16-34(17-21-40)27-42(50(59)60)54-47(57)15-6-3-9-25-63-48-30-39(28-41(55-48)35-11-4-2-5-12-35)36-18-22-43-44(29-36)65-33-64-43/h2,4-5,7-8,11-14,16-23,28-32,42H,3,6,9-10,15,24-27,33H2,1H3,(H,51,58)(H,52,56)(H,54,57)(H,59,60)/b53-32+
• InChIKey: JMQFCXHLZXPYLR-SAPJFSEZSA-N
• XLogP: 8.45
• TPSA: 210.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.05
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[(2E)-2-[(2-methoxyperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid?

The IUPAC name of 2-[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[(2E)-2-[(2-methoxyperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid (CID 59078078) is 2-[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[(2E)-2-[(2-methoxyperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[(2E)-2-[(2-methoxyperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[(2E)-2-[(2-methoxyperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid is COOOSc1ccccc1/C=N/Nc1ccc(C(=O)NCCCOc2ccc(CC(NC(=O)CCCCCOc3cc(-c4ccc5c(c4)OCO5)cc(-c4ccccc4)n3)C(=O)O)cc2)cn1.

What is the InChIKey of 2-[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[(2E)-2-[(2-methoxyperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid?

The InChIKey is JMQFCXHLZXPYLR-SAPJFSEZSA-N. The full InChI is InChI=1S/C50H50N6O11S/c1-61-66-67-68-45-14-8-7-13-37(45)32-53-56-46-23-19-38(31-52-46)49(58)51-24-10-26-62-40-20-16-34(17-21-40)27-42(50(59)60)54-47(57)15-6-3-9-25-63-48-30-39(28-41(55-48)35-11-4-2-5-12-35)36-18-22-43-44(29-36)65-33-64-43/h2,4-5,7-8,11-14,16-23,28-32,42H,3,6,9-10,15,24-27,33H2,1H3,(H,51,58)(H,52,56)(H,54,57)(H,59,60)/b53-32+.

What are the key properties of 2-[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[(2E)-2-[(2-methoxyperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid?

2-[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[(2E)-2-[(2-methoxyperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid has a molecular weight of 943.05 g/mol, XLogP of 8.45, 26 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[(2E)-2-[(2-methoxyperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 59078078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).