2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[10-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate

C60H68N2O8S4 — CID 129043550

About 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[10-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate

2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[10-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate (PubChem CID 129043550) has the molecular formula C60H68N2O8S4 and a molecular weight of 1073.48 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[10-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-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-[10-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate
• PubChem CID: 129043550
• Molecular Formula: C60H68N2O8S4
• Molecular Weight: 1073.48 g/mol
• Exact Mass: 1072.39
• IUPAC Name: 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[10-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-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(CCCCCCCCCCC45C=CC(C4)C(SCc4ccc(C(=O)OCCOC(=O)C(=C)C)cc4)(c4ccccn4)S5)C=CC2C3)cc1
• InChI: InChI=1S/C60H68N2O8S4/c1-43(2)53(63)67-35-37-69-55(65)47-23-19-45(20-24-47)41-71-59(51-17-11-15-33-61-51)49-27-31-57(39-49,73-59)29-13-9-7-5-6-8-10-14-30-58-32-28-50(40-58)60(74-58,52-18-12-16-34-62-52)72-42-46-21-25-48(26-22-46)56(66)70-38-36-68-54(64)44(3)4/h11-12,15-28,31-34,49-50H,1,3,5-10,13-14,29-30,35-42H2,2,4H3
• InChIKey: ZEHZAARAFFPHNV-UHFFFAOYSA-N
• XLogP: 13.93
• TPSA: 130.98 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.48
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-[10-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-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-[10-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate (CID 129043550) is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[10-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-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-[10-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-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-[10-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-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(CCCCCCCCCCC45C=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-[10-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate?

The InChIKey is ZEHZAARAFFPHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H68N2O8S4/c1-43(2)53(63)67-35-37-69-55(65)47-23-19-45(20-24-47)41-71-59(51-17-11-15-33-61-51)49-27-31-57(39-49,73-59)29-13-9-7-5-6-8-10-14-30-58-32-28-50(40-58)60(74-58,52-18-12-16-34-62-52)72-42-46-21-25-48(26-22-46)56(66)70-38-36-68-54(64)44(3)4/h11-12,15-28,31-34,49-50H,1,3,5-10,13-14,29-30,35-42H2,2,4H3.

What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[10-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate?

2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[10-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate has a molecular weight of 1073.48 g/mol, XLogP of 13.93, 29 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[1-[10-[3-[[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]methylsulfanyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-1-yl]decyl]-3-pyridin-2-yl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 129043550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).