[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino] 4-prop-2-enoyloxy-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)butanoate

C55H56N2O18S — CID 167087244

IUPAC[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino] 4-prop-2-enoyloxy-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)butanoate
SMILESC=CCc1cc(S(=O)(=O)c2ccc(OC(=O)Nc3cccc4c(NOC(=O)CC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)cccc34)c(CC=C)c2)ccc1O
InChIInChI=1S/C55H56N2O18S/c1-8-17-37-27-39(23-25-45(37)58)76(66,67)40-24-26-46(38(28-40)18-9-2)74-53(65)56-43-21-15-20-42-41(43)19-16-22-44(42)57-75-52(64)29-54(32-69-47(59)10-3,33-70-48(60)11-4)30-68-31-55(34-71-49(61)12-5,35-72-50(62)13-6)36-73-51(63)14-7/h8-16,19-28,57-58H,1-7,17-18,29-36H2,(H,56,65)
InChIKeyROYFGKQXSPLXKX-UHFFFAOYSA-N
MW1065.12 g/mol
LogP7.34
Rot. Bonds31

About [[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino] 4-prop-2-enoyloxy-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)butanoate

[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino] 4-prop-2-enoyloxy-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)butanoate (PubChem CID 167087244) has the molecular formula C55H56N2O18S and a molecular weight of 1065.12 g/mol. Its IUPAC name is [[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino] 4-prop-2-enoyloxy-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)butanoate.

Molecular Properties

Compound Name[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino] 4-prop-2-enoyloxy-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)butanoate
PubChem CID167087244
Molecular FormulaC55H56N2O18S
Molecular Weight1065.12 g/mol
Exact Mass1064.32
IUPAC Name[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino] 4-prop-2-enoyloxy-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)butanoate
SMILESC=CCc1cc(S(=O)(=O)c2ccc(OC(=O)Nc3cccc4c(NOC(=O)CC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)cccc34)c(CC=C)c2)ccc1O
InChIInChI=1S/C55H56N2O18S/c1-8-17-37-27-39(23-25-45(37)58)76(66,67)40-24-26-46(38(28-40)18-9-2)74-53(65)56-43-21-15-20-42-41(43)19-16-22-44(42)57-75-52(64)29-54(32-69-47(59)10-3,33-70-48(60)11-4)30-68-31-55(34-71-49(61)12-5,35-72-50(62)13-6)36-73-51(63)14-7/h8-16,19-28,57-58H,1-7,17-18,29-36H2,(H,56,65)
InChIKeyROYFGKQXSPLXKX-UHFFFAOYSA-N
XLogP7.34
TPSA271.76 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.12
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino] 4-prop-2-enoyloxy-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)butanoate?
The IUPAC name of [[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino] 4-prop-2-enoyloxy-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)butanoate (CID 167087244) is [[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino] 4-prop-2-enoyloxy-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)butanoate.
What is the SMILES notation for [[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino] 4-prop-2-enoyloxy-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)butanoate?
The canonical SMILES for [[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino] 4-prop-2-enoyloxy-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)butanoate is C=CCc1cc(S(=O)(=O)c2ccc(OC(=O)Nc3cccc4c(NOC(=O)CC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)cccc34)c(CC=C)c2)ccc1O.
What is the InChIKey of [[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino] 4-prop-2-enoyloxy-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)butanoate?
The InChIKey is ROYFGKQXSPLXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H56N2O18S/c1-8-17-37-27-39(23-25-45(37)58)76(66,67)40-24-26-46(38(28-40)18-9-2)74-53(65)56-43-21-15-20-42-41(43)19-16-22-44(42)57-75-52(64)29-54(32-69-47(59)10-3,33-70-48(60)11-4)30-68-31-55(34-71-49(61)12-5,35-72-50(62)13-6)36-73-51(63)14-7/h8-16,19-28,57-58H,1-7,17-18,29-36H2,(H,56,65).
What are the key properties of [[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino] 4-prop-2-enoyloxy-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)butanoate?
[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino] 4-prop-2-enoyloxy-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)butanoate has a molecular weight of 1065.12 g/mol, XLogP of 7.34, 31 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino] 4-prop-2-enoyloxy-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)butanoate is sourced from PubChem (CID 167087244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).