3-[2-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid

C47H55N5O11S — CID 91028859

About 3-[2-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid

3-[2-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid (PubChem CID 91028859) has the molecular formula C47H55N5O11S and a molecular weight of 898.05 g/mol. Its IUPAC name is 3-[2-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid
• PubChem CID: 91028859
• Molecular Formula: C47H55N5O11S
• Molecular Weight: 898.05 g/mol
• Exact Mass: 897.36
• IUPAC Name: 3-[2-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid
• SMILES: C=CCc1c(OCCCCCOc2cccc(OCCCC(=O)NCCCNC(=O)c3ccc(/N=N/Cc4ccccc4SOOO)nc3)c2CCC(=O)O)ccc2c1CCCC2=O
• InChI: InChI=1S/C47H55N5O11S/c1-2-12-37-35-14-8-15-39(53)36(35)21-23-42(37)60-29-7-3-6-28-59-40-16-9-17-41(38(40)22-25-46(55)56)61-30-10-19-45(54)48-26-11-27-49-47(57)34-20-24-44(50-31-34)52-51-32-33-13-4-5-18-43(33)64-63-62-58/h2,4-5,9,13,16-18,20-21,23-24,31,58H,1,3,6-8,10-12,14-15,19,22,25-30,32H2,(H,48,54)(H,49,57)(H,55,56)/b52-51+
• InChIKey: CZPRHSHJSJAKLW-WYYOLBRMSA-N
• XLogP: 8.78
• TPSA: 216.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.05
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid (CID 91028859) is 3-[2-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid is C=CCc1c(OCCCCCOc2cccc(OCCCC(=O)NCCCNC(=O)c3ccc(/N=N/Cc4ccccc4SOOO)nc3)c2CCC(=O)O)ccc2c1CCCC2=O.

What is the InChIKey of 3-[2-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid?

The InChIKey is CZPRHSHJSJAKLW-WYYOLBRMSA-N. The full InChI is InChI=1S/C47H55N5O11S/c1-2-12-37-35-14-8-15-39(53)36(35)21-23-42(37)60-29-7-3-6-28-59-40-16-9-17-41(38(40)22-25-46(55)56)61-30-10-19-45(54)48-26-11-27-49-47(57)34-20-24-44(50-31-34)52-51-32-33-13-4-5-18-43(33)64-63-62-58/h2,4-5,9,13,16-18,20-21,23-24,31,58H,1,3,6-8,10-12,14-15,19,22,25-30,32H2,(H,48,54)(H,49,57)(H,55,56)/b52-51+.

What are the key properties of 3-[2-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid?

3-[2-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid has a molecular weight of 898.05 g/mol, XLogP of 8.78, 29 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid is sourced from PubChem (CID 91028859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).