2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid

C48H47FN6O9S — CID 91154581

About 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid

2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid (PubChem CID 91154581) has the molecular formula C48H47FN6O9S and a molecular weight of 903.00 g/mol. Its IUPAC name is 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid
• PubChem CID: 91154581
• Molecular Formula: C48H47FN6O9S
• Molecular Weight: 903.00 g/mol
• Exact Mass: 902.31
• IUPAC Name: 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid
• SMILES: O=C(CCCCCOc1cc(-c2ccccc2)cc(-c2ccc(F)cc2)n1)NC(Cc1ccc(OCCCNC(=O)c2ccc(/N=N/Cc3ccccc3SOOO)nc2)cc1)C(=O)O
• InChI: InChI=1S/C48H47FN6O9S/c49-39-20-17-35(18-21-39)41-29-38(34-10-3-1-4-11-34)30-46(54-41)62-26-8-2-5-14-45(56)53-42(48(58)59)28-33-15-22-40(23-16-33)61-27-9-25-50-47(57)37-19-24-44(51-31-37)55-52-32-36-12-6-7-13-43(36)65-64-63-60/h1,3-4,6-7,10-13,15-24,29-31,42,60H,2,5,8-9,14,25-28,32H2,(H,50,57)(H,53,56)(H,58,59)/b55-52+
• InChIKey: RVXDTDRHHWRQAP-NBJTWIRUSA-N
• XLogP: 9.61
• TPSA: 203.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.00
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid?

The IUPAC name of 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid (CID 91154581) is 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid is O=C(CCCCCOc1cc(-c2ccccc2)cc(-c2ccc(F)cc2)n1)NC(Cc1ccc(OCCCNC(=O)c2ccc(/N=N/Cc3ccccc3SOOO)nc2)cc1)C(=O)O.

What is the InChIKey of 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid?

The InChIKey is RVXDTDRHHWRQAP-NBJTWIRUSA-N. The full InChI is InChI=1S/C48H47FN6O9S/c49-39-20-17-35(18-21-39)41-29-38(34-10-3-1-4-11-34)30-46(54-41)62-26-8-2-5-14-45(56)53-42(48(58)59)28-33-15-22-40(23-16-33)61-27-9-25-50-47(57)37-19-24-44(51-31-37)55-52-32-36-12-6-7-13-43(36)65-64-63-60/h1,3-4,6-7,10-13,15-24,29-31,42,60H,2,5,8-9,14,25-28,32H2,(H,50,57)(H,53,56)(H,58,59)/b55-52+.

What are the key properties of 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid?

2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid has a molecular weight of 903.00 g/mol, XLogP of 9.61, 25 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 91154581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).