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

C37H42N2O7S — CID 139324129

IUPAC2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[(2E,4E)-5-(1-benzofuran-2-yl)hexa-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid
SMILESC/C=C(\C=C(/C)c1cc2ccccc2o1)c1cc(CC(C(N)=O)c2ccc(OCC(C)(C)C)cc2)ccc1C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C37H42N2O7S/c1-6-26(19-24(2)34-22-28-9-7-8-10-33(28)46-34)31-20-25(11-16-30(31)36(41)39-17-18-47(42,43)44)21-32(35(38)40)27-12-14-29(15-13-27)45-23-37(3,4)5/h6-16,19-20,22,32H,17-18,21,23H2,1-5H3,(H2,38,40)(H,39,41)(H,42,43,44)/b24-19+,26-6+
InChIKeyDTGRKRRPIJUKKX-MTTIKJHBSA-N
MW658.82 g/mol
LogP6.79
Rot. Bonds13

About 2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[(2E,4E)-5-(1-benzofuran-2-yl)hexa-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)hexa-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid (PubChem CID 139324129) has the molecular formula C37H42N2O7S and a molecular weight of 658.82 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)hexa-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)hexa-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid
PubChem CID139324129
Molecular FormulaC37H42N2O7S
Molecular Weight658.82 g/mol
Exact Mass658.27
IUPAC Name2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[(2E,4E)-5-(1-benzofuran-2-yl)hexa-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid
SMILESC/C=C(\C=C(/C)c1cc2ccccc2o1)c1cc(CC(C(N)=O)c2ccc(OCC(C)(C)C)cc2)ccc1C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C37H42N2O7S/c1-6-26(19-24(2)34-22-28-9-7-8-10-33(28)46-34)31-20-25(11-16-30(31)36(41)39-17-18-47(42,43)44)21-32(35(38)40)27-12-14-29(15-13-27)45-23-37(3,4)5/h6-16,19-20,22,32H,17-18,21,23H2,1-5H3,(H2,38,40)(H,39,41)(H,42,43,44)/b24-19+,26-6+
InChIKeyDTGRKRRPIJUKKX-MTTIKJHBSA-N
XLogP6.79
TPSA148.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.82
LogP ≤ 56.79
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)hexa-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)hexa-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)hexa-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid (CID 139324129) is 2-[[4-[3-amino-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]-2-[(2E,4E)-5-(1-benzofuran-2-yl)hexa-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)hexa-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)hexa-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid is C/C=C(\C=C(/C)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)hexa-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is DTGRKRRPIJUKKX-MTTIKJHBSA-N. The full InChI is InChI=1S/C37H42N2O7S/c1-6-26(19-24(2)34-22-28-9-7-8-10-33(28)46-34)31-20-25(11-16-30(31)36(41)39-17-18-47(42,43)44)21-32(35(38)40)27-12-14-29(15-13-27)45-23-37(3,4)5/h6-16,19-20,22,32H,17-18,21,23H2,1-5H3,(H2,38,40)(H,39,41)(H,42,43,44)/b24-19+,26-6+.
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)hexa-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)hexa-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 658.82 g/mol, XLogP of 6.79, 13 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)hexa-2,4-dien-3-yl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 139324129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).