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

C47H46N2O14S — CID 167087266

IUPAC[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino]-4-oxobutanoate
SMILESC=CCc1cc(S(=O)(=O)c2ccc(OC(=O)Nc3cccc4c(NC(=O)CCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)cccc34)c(CC=C)c2)ccc1O
InChIInChI=1S/C47H46N2O14S/c1-6-13-31-25-33(19-21-39(31)50)64(57,58)34-20-22-40(32(26-34)14-7-2)63-46(56)49-38-18-12-15-35-36(38)16-11-17-37(35)48-41(51)23-24-45(55)62-30-47(27-59-42(52)8-3,28-60-43(53)9-4)29-61-44(54)10-5/h6-12,15-22,25-26,50H,1-5,13-14,23-24,27-30H2,(H,48,51)(H,49,56)
InChIKeyFAKMZTGVSQMKRP-UHFFFAOYSA-N
MW894.95 g/mol
LogP6.88
Rot. Bonds23

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

[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino]-4-oxobutanoate (PubChem CID 167087266) has the molecular formula C47H46N2O14S and a molecular weight of 894.95 g/mol. Its IUPAC name is [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino]-4-oxobutanoate
PubChem CID167087266
Molecular FormulaC47H46N2O14S
Molecular Weight894.95 g/mol
Exact Mass894.27
IUPAC Name[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino]-4-oxobutanoate
SMILESC=CCc1cc(S(=O)(=O)c2ccc(OC(=O)Nc3cccc4c(NC(=O)CCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)cccc34)c(CC=C)c2)ccc1O
InChIInChI=1S/C47H46N2O14S/c1-6-13-31-25-33(19-21-39(31)50)64(57,58)34-20-22-40(32(26-34)14-7-2)63-46(56)49-38-18-12-15-35-36(38)16-11-17-37(35)48-41(51)23-24-45(55)62-30-47(27-59-42(52)8-3,28-60-43(53)9-4)29-61-44(54)10-5/h6-12,15-22,25-26,50H,1-5,13-14,23-24,27-30H2,(H,48,51)(H,49,56)
InChIKeyFAKMZTGVSQMKRP-UHFFFAOYSA-N
XLogP6.88
TPSA227.00 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.95
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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 [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino]-4-oxobutanoate?
The IUPAC name of [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino]-4-oxobutanoate (CID 167087266) is [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino]-4-oxobutanoate.
What is the SMILES notation for [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino]-4-oxobutanoate?
The canonical SMILES for [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino]-4-oxobutanoate is C=CCc1cc(S(=O)(=O)c2ccc(OC(=O)Nc3cccc4c(NC(=O)CCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)cccc34)c(CC=C)c2)ccc1O.
What is the InChIKey of [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino]-4-oxobutanoate?
The InChIKey is FAKMZTGVSQMKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N2O14S/c1-6-13-31-25-33(19-21-39(31)50)64(57,58)34-20-22-40(32(26-34)14-7-2)63-46(56)49-38-18-12-15-35-36(38)16-11-17-37(35)48-41(51)23-24-45(55)62-30-47(27-59-42(52)8-3,28-60-43(53)9-4)29-61-44(54)10-5/h6-12,15-22,25-26,50H,1-5,13-14,23-24,27-30H2,(H,48,51)(H,49,56).
What are the key properties of [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino]-4-oxobutanoate?
[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino]-4-oxobutanoate has a molecular weight of 894.95 g/mol, XLogP of 6.88, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-[[5-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]naphthalen-1-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 167087266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).