4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

C52H70F4N4O18S — CID 167111272

About 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 167111272) has the molecular formula C52H70F4N4O18S and a molecular weight of 1147.20 g/mol. Its IUPAC name is 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
• PubChem CID: 167111272
• Molecular Formula: C52H70F4N4O18S
• Molecular Weight: 1147.20 g/mol
• Exact Mass: 1146.43
• IUPAC Name: 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
• SMILES: CCCN(OCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)c(F)c(S(=O)(=O)O)c(F)c4F)cc3)cc2N=C(N)C1
• InChI: InChI=1S/C52H70F4N4O18S/c1-3-13-60(77-4-2)52(63)41-34-40-10-9-39(35-42(40)59-43(57)36-41)37-5-7-38(8-6-37)51(62)58-12-15-68-17-19-70-21-23-72-25-27-74-29-31-76-33-32-75-30-28-73-26-24-71-22-20-69-18-16-67-14-11-44(61)78-49-45(53)47(55)50(79(64,65)66)48(56)46(49)54/h5-10,34-35H,3-4,11-33,36H2,1-2H3,(H2,57,59)(H,58,62)(H,64,65,66)
• InChIKey: SPYQGTZUJFSRGF-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 269.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 42
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.20
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The IUPAC name of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 167111272) is 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.

What is the SMILES notation for 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The canonical SMILES for 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is CCCN(OCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)c(F)c(S(=O)(=O)O)c(F)c4F)cc3)cc2N=C(N)C1.

What is the InChIKey of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The InChIKey is SPYQGTZUJFSRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H70F4N4O18S/c1-3-13-60(77-4-2)52(63)41-34-40-10-9-39(35-42(40)59-43(57)36-41)37-5-7-38(8-6-37)51(62)58-12-15-68-17-19-70-21-23-72-25-27-74-29-31-76-33-32-75-30-28-73-26-24-71-22-20-69-18-16-67-14-11-44(61)78-49-45(53)47(55)50(79(64,65)66)48(56)46(49)54/h5-10,34-35H,3-4,11-33,36H2,1-2H3,(H2,57,59)(H,58,62)(H,64,65,66).

What are the key properties of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 1147.20 g/mol, XLogP of 5.01, 42 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 167111272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).