4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[2-[(2-methoxyacetyl)amino]ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

C54H75F4N7O20S — CID 171054345

About 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[2-[(2-methoxyacetyl)amino]ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methylamino]-3-oxopropoxy]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-[3-[[5-[2-amino-4-[2-[(2-methoxyacetyl)amino]ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 171054345) has the molecular formula C54H75F4N7O20S and a molecular weight of 1250.28 g/mol. Its IUPAC name is 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[2-[(2-methoxyacetyl)amino]ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methylamino]-3-oxopropoxy]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-[3-[[5-[2-amino-4-[2-[(2-methoxyacetyl)amino]ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
• PubChem CID: 171054345
• Molecular Formula: C54H75F4N7O20S
• Molecular Weight: 1250.28 g/mol
• Exact Mass: 1249.47
• IUPAC Name: 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[2-[(2-methoxyacetyl)amino]ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
• SMILES: CCCN(OCCNC(=O)COC)C(=O)C1=Cc2ccc(-c3cnc(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)c(F)c(S(=O)(=O)O)c(F)c4F)nc3)cc2N=C(N)C1
• InChI: InChI=1S/C54H75F4N7O20S/c1-3-9-65(84-12-8-60-46(67)37-73-2)54(69)40-31-39-5-4-38(32-42(39)64-43(59)33-40)41-34-61-44(62-35-41)36-63-45(66)6-10-74-13-15-76-17-19-78-21-23-80-25-27-82-29-30-83-28-26-81-24-22-79-20-18-77-16-14-75-11-7-47(68)85-52-48(55)50(57)53(86(70,71)72)51(58)49(52)56/h4-5,31-32,34-35H,3,6-30,33,36-37H2,1-2H3,(H2,59,64)(H,60,67)(H,63,66)(H,70,71,72)
• InChIKey: KBXDJLCOLNGBLN-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 334.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 47
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1250.28
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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-[3-[[5-[2-amino-4-[2-[(2-methoxyacetyl)amino]ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methylamino]-3-oxopropoxy]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-[3-[[5-[2-amino-4-[2-[(2-methoxyacetyl)amino]ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 171054345) is 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[2-[(2-methoxyacetyl)amino]ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methylamino]-3-oxopropoxy]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-[3-[[5-[2-amino-4-[2-[(2-methoxyacetyl)amino]ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methylamino]-3-oxopropoxy]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-[3-[[5-[2-amino-4-[2-[(2-methoxyacetyl)amino]ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is CCCN(OCCNC(=O)COC)C(=O)C1=Cc2ccc(-c3cnc(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)c(F)c(S(=O)(=O)O)c(F)c4F)nc3)cc2N=C(N)C1.

What is the InChIKey of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[2-[(2-methoxyacetyl)amino]ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The InChIKey is KBXDJLCOLNGBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H75F4N7O20S/c1-3-9-65(84-12-8-60-46(67)37-73-2)54(69)40-31-39-5-4-38(32-42(39)64-43(59)33-40)41-34-61-44(62-35-41)36-63-45(66)6-10-74-13-15-76-17-19-78-21-23-80-25-27-82-29-30-83-28-26-81-24-22-79-20-18-77-16-14-75-11-7-47(68)85-52-48(55)50(57)53(86(70,71)72)51(58)49(52)56/h4-5,31-32,34-35H,3,6-30,33,36-37H2,1-2H3,(H2,59,64)(H,60,67)(H,63,66)(H,70,71,72).

What are the key properties of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[2-[(2-methoxyacetyl)amino]ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methylamino]-3-oxopropoxy]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-[3-[[5-[2-amino-4-[2-[(2-methoxyacetyl)amino]ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 1250.28 g/mol, XLogP of 2.82, 47 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[2-[(2-methoxyacetyl)amino]ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 171054345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).