[2-[[2-[6-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

C51H62N2O18S — CID 167087305

About [2-[[2-[6-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

[2-[[2-[6-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (PubChem CID 167087305) has the molecular formula C51H62N2O18S and a molecular weight of 1023.12 g/mol. Its IUPAC name is [2-[[2-[6-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[2-[6-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
• PubChem CID: 167087305
• Molecular Formula: C51H62N2O18S
• Molecular Weight: 1023.12 g/mol
• Exact Mass: 1022.37
• IUPAC Name: [2-[[2-[6-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
• SMILES: C=CCc1cc(S(=O)(=O)c2ccc(OC(=O)NCCCCCCNC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)c(CC=C)c2)ccc1O
• InChI: InChI=1S/C51H62N2O18S/c1-8-19-37-27-39(21-23-41(37)54)72(62,63)40-22-24-42(38(28-40)20-9-2)71-49(61)53-26-18-16-15-17-25-52-48(60)70-36-51(34-68-46(58)13-6,35-69-47(59)14-7)30-64-29-50(31-65-43(55)10-3,32-66-44(56)11-4)33-67-45(57)12-5/h8-14,21-24,27-28,54H,1-7,15-20,25-26,29-36H2,(H,52,60)(H,53,61)
• InChIKey: LCCYOQOFOBUHNY-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 271.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.12
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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-[6-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

The IUPAC name of [2-[[2-[6-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (CID 167087305) is [2-[[2-[6-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

What is the SMILES notation for [2-[[2-[6-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

The canonical SMILES for [2-[[2-[6-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is C=CCc1cc(S(=O)(=O)c2ccc(OC(=O)NCCCCCCNC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)c(CC=C)c2)ccc1O.

What is the InChIKey of [2-[[2-[6-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

The InChIKey is LCCYOQOFOBUHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62N2O18S/c1-8-19-37-27-39(21-23-41(37)54)72(62,63)40-22-24-42(38(28-40)20-9-2)71-49(61)53-26-18-16-15-17-25-52-48(60)70-36-51(34-68-46(58)13-6,35-69-47(59)14-7)30-64-29-50(31-65-43(55)10-3,32-66-44(56)11-4)33-67-45(57)12-5/h8-14,21-24,27-28,54H,1-7,15-20,25-26,29-36H2,(H,52,60)(H,53,61).

What are the key properties of [2-[[2-[6-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

[2-[[2-[6-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate has a molecular weight of 1023.12 g/mol, XLogP of 5.69, 35 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[6-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is sourced from PubChem (CID 167087305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).