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

C58H60N2O18S — CID 167087288

IUPAC[2-[[2-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
SMILESC=CCc1cc(S(=O)(=O)c2ccc(OC(=O)Nc3ccc(Cc4ccc(NC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)cc4)cc3)c(CC=C)c2)ccc1O
InChIInChI=1S/C58H60N2O18S/c1-8-15-42-30-46(25-27-48(42)61)79(69,70)47-26-28-49(43(31-47)16-9-2)78-56(68)60-45-23-19-41(20-24-45)29-40-17-21-44(22-18-40)59-55(67)77-39-58(37-75-53(65)13-6,38-76-54(66)14-7)33-71-32-57(34-72-50(62)10-3,35-73-51(63)11-4)36-74-52(64)12-5/h8-14,17-28,30-31,61H,1-7,15-16,29,32-39H2,(H,59,67)(H,60,68)
InChIKeyWURPUCVLEZVREA-UHFFFAOYSA-N
MW1105.18 g/mol
LogP8.07
Rot. Bonds32

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

[2-[[2-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (PubChem CID 167087288) has the molecular formula C58H60N2O18S and a molecular weight of 1105.18 g/mol. Its IUPAC name is [2-[[2-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]-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-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
PubChem CID167087288
Molecular FormulaC58H60N2O18S
Molecular Weight1105.18 g/mol
Exact Mass1104.36
IUPAC Name[2-[[2-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
SMILESC=CCc1cc(S(=O)(=O)c2ccc(OC(=O)Nc3ccc(Cc4ccc(NC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)cc4)cc3)c(CC=C)c2)ccc1O
InChIInChI=1S/C58H60N2O18S/c1-8-15-42-30-46(25-27-48(42)61)79(69,70)47-26-28-49(43(31-47)16-9-2)78-56(68)60-45-23-19-41(20-24-45)29-40-17-21-44(22-18-40)59-55(67)77-39-58(37-75-53(65)13-6,38-76-54(66)14-7)33-71-32-57(34-72-50(62)10-3,35-73-51(63)11-4)36-74-52(64)12-5/h8-14,17-28,30-31,61H,1-7,15-16,29,32-39H2,(H,59,67)(H,60,68)
InChIKeyWURPUCVLEZVREA-UHFFFAOYSA-N
XLogP8.07
TPSA271.76 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.18
LogP ≤ 58.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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'}

Analyze [2-[[2-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]-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-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (CID 167087288) is [2-[[2-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]-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-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]-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-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]-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)Nc3ccc(Cc4ccc(NC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)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-[[2-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]-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 WURPUCVLEZVREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60N2O18S/c1-8-15-42-30-46(25-27-48(42)61)79(69,70)47-26-28-49(43(31-47)16-9-2)78-56(68)60-45-23-19-41(20-24-45)29-40-17-21-44(22-18-40)59-55(67)77-39-58(37-75-53(65)13-6,38-76-54(66)14-7)33-71-32-57(34-72-50(62)10-3,35-73-51(63)11-4)36-74-52(64)12-5/h8-14,17-28,30-31,61H,1-7,15-16,29,32-39H2,(H,59,67)(H,60,68).
What are the key properties of [2-[[2-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
[2-[[2-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]-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 1105.18 g/mol, XLogP of 8.07, 32 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]-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 167087288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).