4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[1-[[5-[2-amino-4-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

C61H84F4N6O22S2 — CID 165008720

About 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[1-[[5-[2-amino-4-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]-3-oxopentoxy]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-[5-[1-[[5-[2-amino-4-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 165008720) has the molecular formula C61H84F4N6O22S2 and a molecular weight of 1393.49 g/mol. Its IUPAC name is 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[1-[[5-[2-amino-4-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]-3-oxopentoxy]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-[5-[1-[[5-[2-amino-4-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
• PubChem CID: 165008720
• Molecular Formula: C61H84F4N6O22S2
• Molecular Weight: 1393.49 g/mol
• Exact Mass: 1392.50
• IUPAC Name: 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[1-[[5-[2-amino-4-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
• SMILES: CCCN(OCCNC(=O)OC1CCC1)C(=O)C1=Cc2ccc(-c3cncc(S(=O)(=O)N4CC(CCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)c(S(=O)(=O)O)c(F)c5F)C4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C61H84F4N6O22S2/c1-2-13-71(91-16-12-68-61(75)92-49-4-3-5-49)60(74)46-35-45-8-7-44(37-51(45)69-52(66)38-46)47-36-50(40-67-39-47)94(76,77)70-41-43(42-70)6-9-48(72)10-14-81-17-19-83-21-23-85-25-27-87-29-31-89-33-34-90-32-30-88-28-26-86-24-22-84-20-18-82-15-11-53(73)93-58-54(62)56(64)59(95(78,79)80)57(65)55(58)63/h7-8,35-37,39-40,43,49H,2-6,9-34,38,41-42H2,1H3,(H2,66,69)(H,68,75)(H,78,79,80)
• InChIKey: JJBONOGEQIEKOW-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 346.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 49
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.49
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

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-[5-[1-[[5-[2-amino-4-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]-3-oxopentoxy]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-[5-[1-[[5-[2-amino-4-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 165008720) is 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[1-[[5-[2-amino-4-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]-3-oxopentoxy]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-[5-[1-[[5-[2-amino-4-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]-3-oxopentoxy]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-[5-[1-[[5-[2-amino-4-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is CCCN(OCCNC(=O)OC1CCC1)C(=O)C1=Cc2ccc(-c3cncc(S(=O)(=O)N4CC(CCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)c(S(=O)(=O)O)c(F)c5F)C4)c3)cc2N=C(N)C1.

What is the InChIKey of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[1-[[5-[2-amino-4-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The InChIKey is JJBONOGEQIEKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H84F4N6O22S2/c1-2-13-71(91-16-12-68-61(75)92-49-4-3-5-49)60(74)46-35-45-8-7-44(37-51(45)69-52(66)38-46)47-36-50(40-67-39-47)94(76,77)70-41-43(42-70)6-9-48(72)10-14-81-17-19-83-21-23-85-25-27-87-29-31-89-33-34-90-32-30-88-28-26-86-24-22-84-20-18-82-15-11-53(73)93-58-54(62)56(64)59(95(78,79)80)57(65)55(58)63/h7-8,35-37,39-40,43,49H,2-6,9-34,38,41-42H2,1H3,(H2,66,69)(H,68,75)(H,78,79,80).

What are the key properties of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[1-[[5-[2-amino-4-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]-3-oxopentoxy]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-[5-[1-[[5-[2-amino-4-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 1393.49 g/mol, XLogP of 5.30, 49 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[1-[[5-[2-amino-4-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 165008720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).