[5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]anilino]-4-oxobutanoate

C51H52N2O13S — CID 167087256

IUPAC[5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]anilino]-4-oxobutanoate
SMILESC=CCc1cc(S(=O)(=O)c2ccc(OC(=O)Nc3ccc(Cc4ccc(NC(=O)CCC(=O)OCC(CCC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)cc4)cc3)c(CC=C)c2)ccc1O
InChIInChI=1S/C51H52N2O13S/c1-6-11-37-30-42(21-23-44(37)55)67(61,62)43-22-24-45(38(31-43)12-7-2)66-50(60)53-40-19-15-36(16-20-40)29-35-13-17-39(18-14-35)52-46(56)25-26-49(59)65-34-51(28-27-41(54)8-3,32-63-47(57)9-4)33-64-48(58)10-5/h6-10,13-24,30-31,55H,1-5,11-12,25-29,32-34H2,(H,52,56)(H,53,60)
InChIKeyJPVPEQAPNLGAFE-UHFFFAOYSA-N
MW933.04 g/mol
LogP8.13
Rot. Bonds26

About [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]anilino]-4-oxobutanoate

[5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]anilino]-4-oxobutanoate (PubChem CID 167087256) has the molecular formula C51H52N2O13S and a molecular weight of 933.04 g/mol. Its IUPAC name is [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Name[5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]anilino]-4-oxobutanoate
PubChem CID167087256
Molecular FormulaC51H52N2O13S
Molecular Weight933.04 g/mol
Exact Mass932.32
IUPAC Name[5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]anilino]-4-oxobutanoate
SMILESC=CCc1cc(S(=O)(=O)c2ccc(OC(=O)Nc3ccc(Cc4ccc(NC(=O)CCC(=O)OCC(CCC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)cc4)cc3)c(CC=C)c2)ccc1O
InChIInChI=1S/C51H52N2O13S/c1-6-11-37-30-42(21-23-44(37)55)67(61,62)43-22-24-45(38(31-43)12-7-2)66-50(60)53-40-19-15-36(16-20-40)29-35-13-17-39(18-14-35)52-46(56)25-26-49(59)65-34-51(28-27-41(54)8-3,32-63-47(57)9-4)33-64-48(58)10-5/h6-10,13-24,30-31,55H,1-5,11-12,25-29,32-34H2,(H,52,56)(H,53,60)
InChIKeyJPVPEQAPNLGAFE-UHFFFAOYSA-N
XLogP8.13
TPSA217.77 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.04
LogP ≤ 58.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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 [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]anilino]-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 [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]anilino]-4-oxobutanoate?
The IUPAC name of [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]anilino]-4-oxobutanoate (CID 167087256) is [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]anilino]-4-oxobutanoate.
What is the SMILES notation for [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]anilino]-4-oxobutanoate?
The canonical SMILES for [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]anilino]-4-oxobutanoate is C=CCc1cc(S(=O)(=O)c2ccc(OC(=O)Nc3ccc(Cc4ccc(NC(=O)CCC(=O)OCC(CCC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)cc4)cc3)c(CC=C)c2)ccc1O.
What is the InChIKey of [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]anilino]-4-oxobutanoate?
The InChIKey is JPVPEQAPNLGAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52N2O13S/c1-6-11-37-30-42(21-23-44(37)55)67(61,62)43-22-24-45(38(31-43)12-7-2)66-50(60)53-40-19-15-36(16-20-40)29-35-13-17-39(18-14-35)52-46(56)25-26-49(59)65-34-51(28-27-41(54)8-3,32-63-47(57)9-4)33-64-48(58)10-5/h6-10,13-24,30-31,55H,1-5,11-12,25-29,32-34H2,(H,52,56)(H,53,60).
What are the key properties of [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]anilino]-4-oxobutanoate?
[5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]anilino]-4-oxobutanoate has a molecular weight of 933.04 g/mol, XLogP of 8.13, 26 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[4-[[4-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]phenyl]methyl]anilino]-4-oxobutanoate is sourced from PubChem (CID 167087256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).