2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[(2E,4E)-5-(1-benzofuran-2-yl)hepta-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid

C38H44N2O7S — CID 130473791

IUPAC2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[(2E,4E)-5-(1-benzofuran-2-yl)hepta-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid
SMILESC/C=C(\C=C(/CC)c1cc2ccccc2o1)c1cc(CC(C(N)=O)c2ccc(OCC(C)(C)C)cc2)ccc1C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C38H44N2O7S/c1-6-26(22-27(7-2)35-23-29-10-8-9-11-34(29)47-35)32-20-25(12-17-31(32)37(42)40-18-19-48(43,44)45)21-33(36(39)41)28-13-15-30(16-14-28)46-24-38(3,4)5/h6,8-17,20,22-23,33H,7,18-19,21,24H2,1-5H3,(H2,39,41)(H,40,42)(H,43,44,45)/b26-6+,27-22+
InChIKeyUTKXOFRSKHCXFV-CMEIWBMPSA-N
MW672.84 g/mol
LogP7.18
Rot. Bonds14

About 2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[(2E,4E)-5-(1-benzofuran-2-yl)hepta-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid

2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[(2E,4E)-5-(1-benzofuran-2-yl)hepta-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid (PubChem CID 130473791) has the molecular formula C38H44N2O7S and a molecular weight of 672.84 g/mol. Its IUPAC name is 2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[(2E,4E)-5-(1-benzofuran-2-yl)hepta-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[(2E,4E)-5-(1-benzofuran-2-yl)hepta-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid
PubChem CID130473791
Molecular FormulaC38H44N2O7S
Molecular Weight672.84 g/mol
Exact Mass672.29
IUPAC Name2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[(2E,4E)-5-(1-benzofuran-2-yl)hepta-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid
SMILESC/C=C(\C=C(/CC)c1cc2ccccc2o1)c1cc(CC(C(N)=O)c2ccc(OCC(C)(C)C)cc2)ccc1C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C38H44N2O7S/c1-6-26(22-27(7-2)35-23-29-10-8-9-11-34(29)47-35)32-20-25(12-17-31(32)37(42)40-18-19-48(43,44)45)21-33(36(39)41)28-13-15-30(16-14-28)46-24-38(3,4)5/h6,8-17,20,22-23,33H,7,18-19,21,24H2,1-5H3,(H2,39,41)(H,40,42)(H,43,44,45)/b26-6+,27-22+
InChIKeyUTKXOFRSKHCXFV-CMEIWBMPSA-N
XLogP7.18
TPSA148.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.84
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[(2E,4E)-5-(1-benzofuran-2-yl)hepta-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[(2E,4E)-5-(1-benzofuran-2-yl)hepta-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[(2E,4E)-5-(1-benzofuran-2-yl)hepta-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid (CID 130473791) is 2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[(2E,4E)-5-(1-benzofuran-2-yl)hepta-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[(2E,4E)-5-(1-benzofuran-2-yl)hepta-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[(2E,4E)-5-(1-benzofuran-2-yl)hepta-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid is C/C=C(\C=C(/CC)c1cc2ccccc2o1)c1cc(CC(C(N)=O)c2ccc(OCC(C)(C)C)cc2)ccc1C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[(2E,4E)-5-(1-benzofuran-2-yl)hepta-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is UTKXOFRSKHCXFV-CMEIWBMPSA-N. The full InChI is InChI=1S/C38H44N2O7S/c1-6-26(22-27(7-2)35-23-29-10-8-9-11-34(29)47-35)32-20-25(12-17-31(32)37(42)40-18-19-48(43,44)45)21-33(36(39)41)28-13-15-30(16-14-28)46-24-38(3,4)5/h6,8-17,20,22-23,33H,7,18-19,21,24H2,1-5H3,(H2,39,41)(H,40,42)(H,43,44,45)/b26-6+,27-22+.
What are the key properties of 2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[(2E,4E)-5-(1-benzofuran-2-yl)hepta-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[(2E,4E)-5-(1-benzofuran-2-yl)hepta-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 672.84 g/mol, XLogP of 7.18, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[(2E,4E)-5-(1-benzofuran-2-yl)hepta-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 130473791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).