4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[ethoxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5-trifluoro-6-methylbenzenesulfonic acid

C62H89F3N6O22S2 — CID 175631529

About 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[ethoxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5-trifluoro-6-methylbenzenesulfonic acid

4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[ethoxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5-trifluoro-6-methylbenzenesulfonic acid (PubChem CID 175631529) has the molecular formula C62H89F3N6O22S2 and a molecular weight of 1391.54 g/mol. Its IUPAC name is 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[ethoxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5-trifluoro-6-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[ethoxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5-trifluoro-6-methylbenzenesulfonic acid
• PubChem CID: 175631529
• Molecular Formula: C62H89F3N6O22S2
• Molecular Weight: 1391.54 g/mol
• Exact Mass: 1390.54
• IUPAC Name: 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[ethoxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5-trifluoro-6-methylbenzenesulfonic acid
• SMILES: CCON(CCCNC(=O)OC(C)(C)C)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)c(C)c(S(=O)(=O)O)c(F)c5F)C4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C62H89F3N6O22S2/c1-6-91-71(16-8-15-67-61(75)93-62(3,4)5)60(74)49-37-48-12-11-47(39-51(48)69-52(66)40-49)46-9-7-10-50(38-46)94(76,77)70-42-45(43-70)41-68-53(72)13-17-81-19-21-83-23-25-85-27-29-87-31-33-89-35-36-90-34-32-88-30-28-86-26-24-84-22-20-82-18-14-54(73)92-58-55(63)44(2)59(95(78,79)80)57(65)56(58)64/h7,9-12,37-39,45H,6,8,13-36,40-43H2,1-5H3,(H2,66,69)(H,67,75)(H,68,72)(H,78,79,80)
• InChIKey: TWIZRWCCZBRENR-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 345.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 47
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.54
LogP ≤ 5	5.09
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-[[1-[3-[2-amino-4-[ethoxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5-trifluoro-6-methylbenzenesulfonic acid?

The IUPAC name of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[ethoxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5-trifluoro-6-methylbenzenesulfonic acid (CID 175631529) is 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[ethoxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5-trifluoro-6-methylbenzenesulfonic acid.

What is the SMILES notation for 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[ethoxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5-trifluoro-6-methylbenzenesulfonic acid?

The canonical SMILES for 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[ethoxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5-trifluoro-6-methylbenzenesulfonic acid is CCON(CCCNC(=O)OC(C)(C)C)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)c(C)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-[3-[2-amino-4-[ethoxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5-trifluoro-6-methylbenzenesulfonic acid?

The InChIKey is TWIZRWCCZBRENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H89F3N6O22S2/c1-6-91-71(16-8-15-67-61(75)93-62(3,4)5)60(74)49-37-48-12-11-47(39-51(48)69-52(66)40-49)46-9-7-10-50(38-46)94(76,77)70-42-45(43-70)41-68-53(72)13-17-81-19-21-83-23-25-85-27-29-87-31-33-89-35-36-90-34-32-88-30-28-86-26-24-84-22-20-82-18-14-54(73)92-58-55(63)44(2)59(95(78,79)80)57(65)56(58)64/h7,9-12,37-39,45H,6,8,13-36,40-43H2,1-5H3,(H2,66,69)(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-[3-[2-amino-4-[ethoxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5-trifluoro-6-methylbenzenesulfonic acid?

4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-[3-[2-amino-4-[ethoxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5-trifluoro-6-methylbenzenesulfonic acid has a molecular weight of 1391.54 g/mol, XLogP of 5.09, 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-[[1-[3-[2-amino-4-[ethoxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5-trifluoro-6-methylbenzenesulfonic acid is sourced from PubChem (CID 175631529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).