2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-methyl-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate

C89H93N3O18S6 — CID 129043629

About 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-methyl-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate

2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-methyl-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate (PubChem CID 129043629) has the molecular formula C89H93N3O18S6 and a molecular weight of 1685.13 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-methyl-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

• Compound Name: 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-methyl-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate
• PubChem CID: 129043629
• Molecular Formula: C89H93N3O18S6
• Molecular Weight: 1685.13 g/mol
• Exact Mass: 1683.48
• IUPAC Name: 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-methyl-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate
• SMILES: C=C(C)C(=O)OCCOC(=O)c1ccc(CSC2(c3ccccn3)SC3(CCC(=O)OCC(C)(COC(=O)CCC45C=CC(C4)C(SCc4ccc(C(=O)OCCOC(=O)C(=C)C)cc4)(c4ccccn4)S5)COC(=O)CCC45C=CC(C4)C(SCc4ccc(C(=O)OCCOC(=O)C(=C)C)cc4)(c4ccccn4)S5)C=CC2C3)cc1
• InChI: InChI=1S/C89H93N3O18S6/c1-59(2)77(96)102-44-47-105-80(99)65-23-17-62(18-24-65)53-111-87(71-14-8-11-41-90-71)68-29-35-84(50-68,114-87)38-32-74(93)108-56-83(7,57-109-75(94)33-39-85-36-30-69(51-85)88(115-85,72-15-9-12-42-91-72)112-54-63-19-25-66(26-20-63)81(100)106-48-45-103-78(97)60(3)4)58-110-76(95)34-40-86-37-31-70(52-86)89(116-86,73-16-10-13-43-92-73)113-55-64-21-27-67(28-22-64)82(101)107-49-46-104-79(98)61(5)6/h8-31,35-37,41-43,68-70H,1,3,5,32-34,38-40,44-58H2,2,4,6-7H3
• InChIKey: AQAZMWMCCRXKGV-UHFFFAOYSA-N
• XLogP: 16.52
• TPSA: 275.37 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 42
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1685.13
LogP ≤ 5	16.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-methyl-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate?

The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-methyl-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate (CID 129043629) is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-methyl-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate.

What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-methyl-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate?

The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-methyl-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate is C=C(C)C(=O)OCCOC(=O)c1ccc(CSC2(c3ccccn3)SC3(CCC(=O)OCC(C)(COC(=O)CCC45C=CC(C4)C(SCc4ccc(C(=O)OCCOC(=O)C(=C)C)cc4)(c4ccccn4)S5)COC(=O)CCC45C=CC(C4)C(SCc4ccc(C(=O)OCCOC(=O)C(=C)C)cc4)(c4ccccn4)S5)C=CC2C3)cc1.

What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-methyl-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate?

The InChIKey is AQAZMWMCCRXKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H93N3O18S6/c1-59(2)77(96)102-44-47-105-80(99)65-23-17-62(18-24-65)53-111-87(71-14-8-11-41-90-71)68-29-35-84(50-68,114-87)38-32-74(93)108-56-83(7,57-109-75(94)33-39-85-36-30-69(51-85)88(115-85,72-15-9-12-42-91-72)112-54-63-19-25-66(26-20-63)81(100)106-48-45-103-78(97)60(3)4)58-110-76(95)34-40-86-37-31-70(52-86)89(116-86,73-16-10-13-43-92-73)113-55-64-21-27-67(28-22-64)82(101)107-49-46-104-79(98)61(5)6/h8-31,35-37,41-43,68-70H,1,3,5,32-34,38-40,44-58H2,2,4,6-7H3.

What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-methyl-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate?

2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-methyl-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate has a molecular weight of 1685.13 g/mol, XLogP of 16.52, 42 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[2-methyl-3-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxy]-2-[3-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]propanoyloxymethyl]propoxy]-3-oxopropyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 129043629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).