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

C45H48N2O13S — CID 167087265

IUPAC[5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[3-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methylanilino]-4-oxobutanoate
SMILESC=CCc1cc(S(=O)(=O)c2ccc(OC(=O)Nc3cccc(NC(=O)CCC(=O)OCC(CCC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)c3C)c(CC=C)c2)ccc1O
InChIInChI=1S/C45H48N2O13S/c1-7-13-31-25-34(17-19-38(31)49)61(55,56)35-18-20-39(32(26-35)14-8-2)60-44(54)47-37-16-12-15-36(30(37)6)46-40(50)21-22-43(53)59-29-45(24-23-33(48)9-3,27-57-41(51)10-4)28-58-42(52)11-5/h7-12,15-20,25-26,49H,1-5,13-14,21-24,27-29H2,6H3,(H,46,50)(H,47,54)
InChIKeyWHEIKZFWDFGDTF-UHFFFAOYSA-N
MW856.95 g/mol
LogP6.84
Rot. Bonds24

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

[5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[3-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methylanilino]-4-oxobutanoate (PubChem CID 167087265) has the molecular formula C45H48N2O13S and a molecular weight of 856.95 g/mol. Its IUPAC name is [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[3-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methylanilino]-4-oxobutanoate.

Molecular Properties

Compound Name[5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[3-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methylanilino]-4-oxobutanoate
PubChem CID167087265
Molecular FormulaC45H48N2O13S
Molecular Weight856.95 g/mol
Exact Mass856.29
IUPAC Name[5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[3-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methylanilino]-4-oxobutanoate
SMILESC=CCc1cc(S(=O)(=O)c2ccc(OC(=O)Nc3cccc(NC(=O)CCC(=O)OCC(CCC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)c3C)c(CC=C)c2)ccc1O
InChIInChI=1S/C45H48N2O13S/c1-7-13-31-25-34(17-19-38(31)49)61(55,56)35-18-20-39(32(26-35)14-8-2)60-44(54)47-37-16-12-15-36(30(37)6)46-40(50)21-22-43(53)59-29-45(24-23-33(48)9-3,27-57-41(51)10-4)28-58-42(52)11-5/h7-12,15-20,25-26,49H,1-5,13-14,21-24,27-29H2,6H3,(H,46,50)(H,47,54)
InChIKeyWHEIKZFWDFGDTF-UHFFFAOYSA-N
XLogP6.84
TPSA217.77 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.95
LogP ≤ 56.84
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'}

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Frequently Asked Questions

What is the IUPAC name of [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[3-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methylanilino]-4-oxobutanoate?
The IUPAC name of [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[3-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methylanilino]-4-oxobutanoate (CID 167087265) is [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[3-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methylanilino]-4-oxobutanoate.
What is the SMILES notation for [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[3-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methylanilino]-4-oxobutanoate?
The canonical SMILES for [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[3-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methylanilino]-4-oxobutanoate is C=CCc1cc(S(=O)(=O)c2ccc(OC(=O)Nc3cccc(NC(=O)CCC(=O)OCC(CCC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)c3C)c(CC=C)c2)ccc1O.
What is the InChIKey of [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[3-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methylanilino]-4-oxobutanoate?
The InChIKey is WHEIKZFWDFGDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N2O13S/c1-7-13-31-25-34(17-19-38(31)49)61(55,56)35-18-20-39(32(26-35)14-8-2)60-44(54)47-37-16-12-15-36(30(37)6)46-40(50)21-22-43(53)59-29-45(24-23-33(48)9-3,27-57-41(51)10-4)28-58-42(52)11-5/h7-12,15-20,25-26,49H,1-5,13-14,21-24,27-29H2,6H3,(H,46,50)(H,47,54).
What are the key properties of [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[3-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methylanilino]-4-oxobutanoate?
[5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] 4-[3-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methylanilino]-4-oxobutanoate has a molecular weight of 856.95 g/mol, XLogP of 6.84, 24 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-[3-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methylanilino]-4-oxobutanoate is sourced from PubChem (CID 167087265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).