2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[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]-2,2-bis[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

C117H120N4O24S8 — CID 129043555

About 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[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]-2,2-bis[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-[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]-2,2-bis[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 129043555) has the molecular formula C117H120N4O24S8 and a molecular weight of 2222.79 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[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]-2,2-bis[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-[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]-2,2-bis[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: 129043555
• Molecular Formula: C117H120N4O24S8
• Molecular Weight: 2222.79 g/mol
• Exact Mass: 2220.61
• IUPAC Name: 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[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]-2,2-bis[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(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)COC(=O)CCC45C=CC(C4)C(SCc4ccc(C(=O)OCCOC(=O)C(=C)C)cc4)(c4ccccn4)S5)C=CC2C3)cc1
• InChI: InChI=1S/C117H120N4O24S8/c1-77(2)101(126)134-57-61-138-105(130)85-29-21-81(22-30-85)69-146-114(93-17-9-13-53-118-93)89-37-45-110(65-89,150-114)49-41-97(122)142-73-109(74-143-98(123)42-50-111-46-38-90(66-111)115(151-111,94-18-10-14-54-119-94)147-70-82-23-31-86(32-24-82)106(131)139-62-58-135-102(127)78(3)4,75-144-99(124)43-51-112-47-39-91(67-112)116(152-112,95-19-11-15-55-120-95)148-71-83-25-33-87(34-26-83)107(132)140-63-59-136-103(128)79(5)6)76-145-100(125)44-52-113-48-40-92(68-113)117(153-113,96-20-12-16-56-121-96)149-72-84-27-35-88(36-28-84)108(133)141-64-60-137-104(129)80(7)8/h9-40,45-48,53-56,89-92H,1,3,5,7,41-44,49-52,57-76H2,2,4,6,8H3
• InChIKey: NDZSEPXEPVGFGE-UHFFFAOYSA-N
• XLogP: 21.34
• TPSA: 367.16 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 56
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2222.79
LogP ≤ 5	21.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

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-[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]-2,2-bis[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-[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]-2,2-bis[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 129043555) is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[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]-2,2-bis[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-[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]-2,2-bis[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-[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]-2,2-bis[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(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)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-[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]-2,2-bis[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 NDZSEPXEPVGFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H120N4O24S8/c1-77(2)101(126)134-57-61-138-105(130)85-29-21-81(22-30-85)69-146-114(93-17-9-13-53-118-93)89-37-45-110(65-89,150-114)49-41-97(122)142-73-109(74-143-98(123)42-50-111-46-38-90(66-111)115(151-111,94-18-10-14-54-119-94)147-70-82-23-31-86(32-24-82)106(131)139-62-58-135-102(127)78(3)4,75-144-99(124)43-51-112-47-39-91(67-112)116(152-112,95-19-11-15-55-120-95)148-71-83-25-33-87(34-26-83)107(132)140-63-59-136-103(128)79(5)6)76-145-100(125)44-52-113-48-40-92(68-113)117(153-113,96-20-12-16-56-121-96)149-72-84-27-35-88(36-28-84)108(133)141-64-60-137-104(129)80(7)8/h9-40,45-48,53-56,89-92H,1,3,5,7,41-44,49-52,57-76H2,2,4,6,8H3.

What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[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]-2,2-bis[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-[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]-2,2-bis[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 2222.79 g/mol, XLogP of 21.34, 56 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[3-[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]-2,2-bis[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 129043555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).