2-[[4-[(2R)-2-[4-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-2-yl]phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic acid

C44H50N2O5S — CID 131990135

IUPAC2-[[4-[(2R)-2-[4-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-2-yl]phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic acid
SMILESC=C/C(=C\C=C(/C)c1ccc([C@@H](Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(-c3c(C)cc(C)cc3C)cc2)cc1)C(C)(C)C
InChIInChI=1S/C44H50N2O5S/c1-9-38(44(6,7)8)21-10-30(3)34-15-17-35(18-16-34)40(28-33-11-13-37(14-12-33)42(47)45-24-25-52(49,50)51)43(48)46-39-22-19-36(20-23-39)41-31(4)26-29(2)27-32(41)5/h9-23,26-27,40H,1,24-25,28H2,2-8H3,(H,45,47)(H,46,48)(H,49,50,51)/b30-10+,38-21+/t40-/m1/s1
InChIKeyGPXRMCYZLRGGON-JMWQSLQGSA-N
MW718.96 g/mol
LogP9.42
Rot. Bonds13

About 2-[[4-[(2R)-2-[4-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-2-yl]phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[(2R)-2-[4-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-2-yl]phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 131990135) has the molecular formula C44H50N2O5S and a molecular weight of 718.96 g/mol. Its IUPAC name is 2-[[4-[(2R)-2-[4-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-2-yl]phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[(2R)-2-[4-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-2-yl]phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic acid
PubChem CID131990135
Molecular FormulaC44H50N2O5S
Molecular Weight718.96 g/mol
Exact Mass718.34
IUPAC Name2-[[4-[(2R)-2-[4-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-2-yl]phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic acid
SMILESC=C/C(=C\C=C(/C)c1ccc([C@@H](Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(-c3c(C)cc(C)cc3C)cc2)cc1)C(C)(C)C
InChIInChI=1S/C44H50N2O5S/c1-9-38(44(6,7)8)21-10-30(3)34-15-17-35(18-16-34)40(28-33-11-13-37(14-12-33)42(47)45-24-25-52(49,50)51)43(48)46-39-22-19-36(20-23-39)41-31(4)26-29(2)27-32(41)5/h9-23,26-27,40H,1,24-25,28H2,2-8H3,(H,45,47)(H,46,48)(H,49,50,51)/b30-10+,38-21+/t40-/m1/s1
InChIKeyGPXRMCYZLRGGON-JMWQSLQGSA-N
XLogP9.42
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.96
LogP ≤ 59.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2R)-2-[4-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-2-yl]phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[(2R)-2-[4-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-2-yl]phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic acid (CID 131990135) is 2-[[4-[(2R)-2-[4-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-2-yl]phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[(2R)-2-[4-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-2-yl]phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[(2R)-2-[4-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-2-yl]phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic acid is C=C/C(=C\C=C(/C)c1ccc([C@@H](Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(-c3c(C)cc(C)cc3C)cc2)cc1)C(C)(C)C.
What is the InChIKey of 2-[[4-[(2R)-2-[4-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-2-yl]phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is GPXRMCYZLRGGON-JMWQSLQGSA-N. The full InChI is InChI=1S/C44H50N2O5S/c1-9-38(44(6,7)8)21-10-30(3)34-15-17-35(18-16-34)40(28-33-11-13-37(14-12-33)42(47)45-24-25-52(49,50)51)43(48)46-39-22-19-36(20-23-39)41-31(4)26-29(2)27-32(41)5/h9-23,26-27,40H,1,24-25,28H2,2-8H3,(H,45,47)(H,46,48)(H,49,50,51)/b30-10+,38-21+/t40-/m1/s1.
What are the key properties of 2-[[4-[(2R)-2-[4-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-2-yl]phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[(2R)-2-[4-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-2-yl]phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 718.96 g/mol, XLogP of 9.42, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2R)-2-[4-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-2-yl]phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 131990135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).