4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[[5-[2-amino-4-[3-(propan-2-yloxycarbonylamino)propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

C60H85F4N7O21S2 — CID 163402781

About 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[[5-[2-amino-4-[3-(propan-2-yloxycarbonylamino)propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-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-[[1-[[5-[2-amino-4-[3-(propan-2-yloxycarbonylamino)propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 163402781) has the molecular formula C60H85F4N7O21S2 and a molecular weight of 1380.49 g/mol. Its IUPAC name is 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[[5-[2-amino-4-[3-(propan-2-yloxycarbonylamino)propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-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-[[1-[[5-[2-amino-4-[3-(propan-2-yloxycarbonylamino)propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
• PubChem CID: 163402781
• Molecular Formula: C60H85F4N7O21S2
• Molecular Weight: 1380.49 g/mol
• Exact Mass: 1379.52
• IUPAC Name: 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[[5-[2-amino-4-[3-(propan-2-yloxycarbonylamino)propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
• SMILES: CCCN(CCCNC(=O)OC(C)C)C(=O)C1=Cc2ccc(-c3cncc(S(=O)(=O)N4CC(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)c(S(=O)(=O)O)c(F)c5F)C4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C60H85F4N7O21S2/c1-4-11-70(12-5-10-67-60(75)91-42(2)3)59(74)46-33-45-7-6-44(35-49(45)69-50(65)36-46)47-34-48(39-66-38-47)93(76,77)71-40-43(41-71)37-68-51(72)8-13-81-15-17-83-19-21-85-23-25-87-27-29-89-31-32-90-30-28-88-26-24-86-22-20-84-18-16-82-14-9-52(73)92-57-53(61)55(63)58(94(78,79)80)56(64)54(57)62/h6-7,33-35,38-39,42-43H,4-5,8-32,36-37,40-41H2,1-3H3,(H2,65,69)(H,67,75)(H,68,72)(H,78,79,80)
• InChIKey: OXUMPWWUPZFJIZ-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 349.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 48
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1380.49
LogP ≤ 5	4.38
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': '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-[[1-[[5-[2-amino-4-[3-(propan-2-yloxycarbonylamino)propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-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-[[1-[[5-[2-amino-4-[3-(propan-2-yloxycarbonylamino)propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 163402781) is 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[[5-[2-amino-4-[3-(propan-2-yloxycarbonylamino)propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-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-[[1-[[5-[2-amino-4-[3-(propan-2-yloxycarbonylamino)propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-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-[[1-[[5-[2-amino-4-[3-(propan-2-yloxycarbonylamino)propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is CCCN(CCCNC(=O)OC(C)C)C(=O)C1=Cc2ccc(-c3cncc(S(=O)(=O)N4CC(CNC(=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-[3-[[1-[[5-[2-amino-4-[3-(propan-2-yloxycarbonylamino)propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The InChIKey is OXUMPWWUPZFJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H85F4N7O21S2/c1-4-11-70(12-5-10-67-60(75)91-42(2)3)59(74)46-33-45-7-6-44(35-49(45)69-50(65)36-46)47-34-48(39-66-38-47)93(76,77)71-40-43(41-71)37-68-51(72)8-13-81-15-17-83-19-21-85-23-25-87-27-29-89-31-32-90-30-28-88-26-24-86-22-20-84-18-16-82-14-9-52(73)92-57-53(61)55(63)58(94(78,79)80)56(64)54(57)62/h6-7,33-35,38-39,42-43H,4-5,8-32,36-37,40-41H2,1-3H3,(H2,65,69)(H,67,75)(H,68,72)(H,78,79,80).

What are the key properties of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[[5-[2-amino-4-[3-(propan-2-yloxycarbonylamino)propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-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-[[1-[[5-[2-amino-4-[3-(propan-2-yloxycarbonylamino)propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-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 1380.49 g/mol, XLogP of 4.38, 48 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-[[1-[[5-[2-amino-4-[3-(propan-2-yloxycarbonylamino)propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-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 163402781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).