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

C37H38N2O7S — CID 163962232

IUPAC2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[3-(1-benzofuran-2-yl)phenyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)(C)COc1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)c(-c3cccc(-c4cc5ccccc5o4)c3)c2)C(N)=O)cc1
InChIInChI=1S/C37H38N2O7S/c1-37(2,3)23-45-29-14-12-25(13-15-29)32(35(38)40)20-24-11-16-30(36(41)39-17-18-47(42,43)44)31(19-24)26-8-6-9-27(21-26)34-22-28-7-4-5-10-33(28)46-34/h4-16,19,21-22,32H,17-18,20,23H2,1-3H3,(H2,38,40)(H,39,41)(H,42,43,44)
InChIKeySINKPQCLFYXHOL-UHFFFAOYSA-N
MW654.79 g/mol
LogP6.62
Rot. Bonds12

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

2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[3-(1-benzofuran-2-yl)phenyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 163962232) has the molecular formula C37H38N2O7S and a molecular weight of 654.79 g/mol. Its IUPAC name is 2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[3-(1-benzofuran-2-yl)phenyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[3-(1-benzofuran-2-yl)phenyl]benzoyl]amino]ethanesulfonic acid
PubChem CID163962232
Molecular FormulaC37H38N2O7S
Molecular Weight654.79 g/mol
Exact Mass654.24
IUPAC Name2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[3-(1-benzofuran-2-yl)phenyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)(C)COc1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)c(-c3cccc(-c4cc5ccccc5o4)c3)c2)C(N)=O)cc1
InChIInChI=1S/C37H38N2O7S/c1-37(2,3)23-45-29-14-12-25(13-15-29)32(35(38)40)20-24-11-16-30(36(41)39-17-18-47(42,43)44)31(19-24)26-8-6-9-27(21-26)34-22-28-7-4-5-10-33(28)46-34/h4-16,19,21-22,32H,17-18,20,23H2,1-3H3,(H2,38,40)(H,39,41)(H,42,43,44)
InChIKeySINKPQCLFYXHOL-UHFFFAOYSA-N
XLogP6.62
TPSA148.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.79
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[3-(1-benzofuran-2-yl)phenyl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[3-(1-benzofuran-2-yl)phenyl]benzoyl]amino]ethanesulfonic acid (CID 163962232) is 2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[3-(1-benzofuran-2-yl)phenyl]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[3-(1-benzofuran-2-yl)phenyl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[3-(1-benzofuran-2-yl)phenyl]benzoyl]amino]ethanesulfonic acid is CC(C)(C)COc1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)c(-c3cccc(-c4cc5ccccc5o4)c3)c2)C(N)=O)cc1.
What is the InChIKey of 2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[3-(1-benzofuran-2-yl)phenyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is SINKPQCLFYXHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O7S/c1-37(2,3)23-45-29-14-12-25(13-15-29)32(35(38)40)20-24-11-16-30(36(41)39-17-18-47(42,43)44)31(19-24)26-8-6-9-27(21-26)34-22-28-7-4-5-10-33(28)46-34/h4-16,19,21-22,32H,17-18,20,23H2,1-3H3,(H2,38,40)(H,39,41)(H,42,43,44).
What are the key properties of 2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[3-(1-benzofuran-2-yl)phenyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[3-(1-benzofuran-2-yl)phenyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 654.79 g/mol, XLogP of 6.62, 12 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-[3-(1-benzofuran-2-yl)phenyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 163962232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).