4-[6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[3-hydroxypropyl(propyl)carbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

C50H74F4N4O17S2 — CID 170183766

About 4-[6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[3-hydroxypropyl(propyl)carbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

4-[6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[3-hydroxypropyl(propyl)carbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 170183766) has the molecular formula C50H74F4N4O17S2 and a molecular weight of 1143.28 g/mol. Its IUPAC name is 4-[6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[3-hydroxypropyl(propyl)carbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[3-hydroxypropyl(propyl)carbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
• PubChem CID: 170183766
• Molecular Formula: C50H74F4N4O17S2
• Molecular Weight: 1143.28 g/mol
• Exact Mass: 1142.44
• IUPAC Name: 4-[6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[3-hydroxypropyl(propyl)carbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
• SMILES: CCCN(CCCO)C(=O)C1=Cc2sc(CC3CN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCC(=O)Oc4c(F)c(F)c(S(=O)(=O)O)c(F)c4F)C3)cc2N=C(N)C1
• InChI: InChI=1S/C50H74F4N4O17S2/c1-2-9-57(10-6-11-59)50(62)37-31-40-39(56-41(55)32-37)33-38(76-40)30-36-34-58(35-36)42(60)8-13-67-15-17-69-19-21-71-23-25-73-27-29-74-28-26-72-24-22-70-20-18-68-16-14-66-12-5-3-4-7-43(61)75-48-44(51)46(53)49(77(63,64)65)47(54)45(48)52/h31,33,36,59H,2-30,32,34-35H2,1H3,(H2,55,56)(H,63,64,65)
• InChIKey: MTSGZKRNKONNAP-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 262.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 43
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1143.28
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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-[6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[3-hydroxypropyl(propyl)carbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The IUPAC name of 4-[6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[3-hydroxypropyl(propyl)carbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 170183766) is 4-[6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[3-hydroxypropyl(propyl)carbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.

What is the SMILES notation for 4-[6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[3-hydroxypropyl(propyl)carbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The canonical SMILES for 4-[6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[3-hydroxypropyl(propyl)carbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is CCCN(CCCO)C(=O)C1=Cc2sc(CC3CN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCC(=O)Oc4c(F)c(F)c(S(=O)(=O)O)c(F)c4F)C3)cc2N=C(N)C1.

What is the InChIKey of 4-[6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[3-hydroxypropyl(propyl)carbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The InChIKey is MTSGZKRNKONNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74F4N4O17S2/c1-2-9-57(10-6-11-59)50(62)37-31-40-39(56-41(55)32-37)33-38(76-40)30-36-34-58(35-36)42(60)8-13-67-15-17-69-19-21-71-23-25-73-27-29-74-28-26-72-24-22-70-20-18-68-16-14-66-12-5-3-4-7-43(61)75-48-44(51)46(53)49(77(63,64)65)47(54)45(48)52/h31,33,36,59H,2-30,32,34-35H2,1H3,(H2,55,56)(H,63,64,65).

What are the key properties of 4-[6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[3-hydroxypropyl(propyl)carbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

4-[6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[3-hydroxypropyl(propyl)carbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 1143.28 g/mol, XLogP of 4.65, 43 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[3-hydroxypropyl(propyl)carbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 170183766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).