[2-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

C47H58N2O13S — CID 167087233

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

[2-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (PubChem CID 167087233) has the molecular formula C47H58N2O13S and a molecular weight of 891.05 g/mol. Its IUPAC name is [2-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
• PubChem CID: 167087233
• Molecular Formula: C47H58N2O13S
• Molecular Weight: 891.05 g/mol
• Exact Mass: 890.37
• IUPAC Name: [2-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
• SMILES: C=CCc1cc(S(=O)(=O)c2ccc(OC(=O)NC3CCC(CC4CCC(NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)CC4)CC3)c(CC=C)c2)ccc1O
• InChI: InChI=1S/C47H58N2O13S/c1-6-11-34-26-38(21-23-40(34)50)63(56,57)39-22-24-41(35(27-39)12-7-2)62-46(55)49-37-19-15-33(16-20-37)25-32-13-17-36(18-14-32)48-45(54)61-31-47(28-58-42(51)8-3,29-59-43(52)9-4)30-60-44(53)10-5/h6-10,21-24,26-27,32-33,36-37,50H,1-5,11-20,25,28-31H2,(H,48,54)(H,49,55)
• InChIKey: QOXZPUROGOBIBP-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 209.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.05
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

The IUPAC name of [2-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (CID 167087233) is [2-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

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

The canonical SMILES for [2-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is C=CCc1cc(S(=O)(=O)c2ccc(OC(=O)NC3CCC(CC4CCC(NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)CC4)CC3)c(CC=C)c2)ccc1O.

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

The InChIKey is QOXZPUROGOBIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N2O13S/c1-6-11-34-26-38(21-23-40(34)50)63(56,57)39-22-24-41(35(27-39)12-7-2)62-46(55)49-37-19-15-33(16-20-37)25-32-13-17-36(18-14-32)48-45(54)61-31-47(28-58-42(51)8-3,29-59-43(52)9-4)30-60-44(53)10-5/h6-10,21-24,26-27,32-33,36-37,50H,1-5,11-20,25,28-31H2,(H,48,54)(H,49,55).

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

[2-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate has a molecular weight of 891.05 g/mol, XLogP of 7.18, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is sourced from PubChem (CID 167087233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).