4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[1-[3-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate

C62H85F4N6O20S2- — CID 167111356

About 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[1-[3-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate

4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[1-[3-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate (PubChem CID 167111356) has the molecular formula C62H85F4N6O20S2- and a molecular weight of 1374.51 g/mol. Its IUPAC name is 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[1-[3-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate.

Molecular Properties

• Compound Name: 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[1-[3-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate
• PubChem CID: 167111356
• Molecular Formula: C62H85F4N6O20S2-
• Molecular Weight: 1374.51 g/mol
• Exact Mass: 1373.52
• IUPAC Name: 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[1-[3-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate
• SMILES: CCCN(OCC)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CNC(=O)C5CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc6c(F)c(F)c(S(=O)[O-])c(F)c6F)CC5)C4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C62H86F4N6O20S2/c1-3-14-72(91-4-2)62(76)49-37-48-9-8-47(39-51(48)69-52(67)40-49)46-6-5-7-50(38-46)94(79,80)71-42-44(43-71)41-68-61(75)45-10-15-70(16-11-45)53(73)12-17-81-19-21-83-23-25-85-27-29-87-31-33-89-35-36-90-34-32-88-30-28-86-26-24-84-22-20-82-18-13-54(74)92-59-55(63)57(65)60(93(77)78)58(66)56(59)64/h5-9,37-39,44-45H,3-4,10-36,40-43H2,1-2H3,(H2,67,69)(H,68,75)(H,77,78)/p-1
• InChIKey: IWAOUWDILWMBRF-UHFFFAOYSA-M
• XLogP: 4.64
• TPSA: 313.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 46
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1374.51
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[1-[3-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate?

The IUPAC name of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[1-[3-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate (CID 167111356) is 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[1-[3-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate.

What is the SMILES notation for 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[1-[3-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate?

The canonical SMILES for 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[1-[3-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate is CCCN(OCC)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CNC(=O)C5CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc6c(F)c(F)c(S(=O)[O-])c(F)c6F)CC5)C4)c3)cc2N=C(N)C1.

What is the InChIKey of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[1-[3-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate?

The InChIKey is IWAOUWDILWMBRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C62H86F4N6O20S2/c1-3-14-72(91-4-2)62(76)49-37-48-9-8-47(39-51(48)69-52(67)40-49)46-6-5-7-50(38-46)94(79,80)71-42-44(43-71)41-68-61(75)45-10-15-70(16-11-45)53(73)12-17-81-19-21-83-23-25-85-27-29-87-31-33-89-35-36-90-34-32-88-30-28-86-26-24-84-22-20-82-18-13-54(74)92-59-55(63)57(65)60(93(77)78)58(66)56(59)64/h5-9,37-39,44-45H,3-4,10-36,40-43H2,1-2H3,(H2,67,69)(H,68,75)(H,77,78)/p-1.

What are the key properties of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[1-[3-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate?

4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[1-[3-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate has a molecular weight of 1374.51 g/mol, XLogP of 4.64, 46 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[1-[3-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylcarbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate is sourced from PubChem (CID 167111356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).