2-[3-[4-[3-[3-[4-[[2-(2-carboxyanilino)-2-oxoethyl]-methylsulfamoyl]phenyl]phenyl]phenyl]phenyl]propanoylamino]benzoic acid

C44H37N3O8S — CID 143003483

IUPAC2-[3-[4-[3-[3-[4-[[2-(2-carboxyanilino)-2-oxoethyl]-methylsulfamoyl]phenyl]phenyl]phenyl]phenyl]propanoylamino]benzoic acid
SMILESCN(CC(=O)Nc1ccccc1C(=O)O)S(=O)(=O)c1ccc(-c2cccc(-c3cccc(-c4ccc(CCC(=O)Nc5ccccc5C(=O)O)cc4)c3)c2)cc1
InChIInChI=1S/C44H37N3O8S/c1-47(28-42(49)46-40-15-5-3-13-38(40)44(52)53)56(54,55)36-23-21-31(22-24-36)33-9-7-11-35(27-33)34-10-6-8-32(26-34)30-19-16-29(17-20-30)18-25-41(48)45-39-14-4-2-12-37(39)43(50)51/h2-17,19-24,26-27H,18,25,28H2,1H3,(H,45,48)(H,46,49)(H,50,51)(H,52,53)
InChIKeyVDSYCMQMVKXIGK-UHFFFAOYSA-N
MW767.86 g/mol
LogP7.91
Rot. Bonds14

About 2-[3-[4-[3-[3-[4-[[2-(2-carboxyanilino)-2-oxoethyl]-methylsulfamoyl]phenyl]phenyl]phenyl]phenyl]propanoylamino]benzoic acid

2-[3-[4-[3-[3-[4-[[2-(2-carboxyanilino)-2-oxoethyl]-methylsulfamoyl]phenyl]phenyl]phenyl]phenyl]propanoylamino]benzoic acid (PubChem CID 143003483) has the molecular formula C44H37N3O8S and a molecular weight of 767.86 g/mol. Its IUPAC name is 2-[3-[4-[3-[3-[4-[[2-(2-carboxyanilino)-2-oxoethyl]-methylsulfamoyl]phenyl]phenyl]phenyl]phenyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-[4-[3-[3-[4-[[2-(2-carboxyanilino)-2-oxoethyl]-methylsulfamoyl]phenyl]phenyl]phenyl]phenyl]propanoylamino]benzoic acid
PubChem CID143003483
Molecular FormulaC44H37N3O8S
Molecular Weight767.86 g/mol
Exact Mass767.23
IUPAC Name2-[3-[4-[3-[3-[4-[[2-(2-carboxyanilino)-2-oxoethyl]-methylsulfamoyl]phenyl]phenyl]phenyl]phenyl]propanoylamino]benzoic acid
SMILESCN(CC(=O)Nc1ccccc1C(=O)O)S(=O)(=O)c1ccc(-c2cccc(-c3cccc(-c4ccc(CCC(=O)Nc5ccccc5C(=O)O)cc4)c3)c2)cc1
InChIInChI=1S/C44H37N3O8S/c1-47(28-42(49)46-40-15-5-3-13-38(40)44(52)53)56(54,55)36-23-21-31(22-24-36)33-9-7-11-35(27-33)34-10-6-8-32(26-34)30-19-16-29(17-20-30)18-25-41(48)45-39-14-4-2-12-37(39)43(50)51/h2-17,19-24,26-27H,18,25,28H2,1H3,(H,45,48)(H,46,49)(H,50,51)(H,52,53)
InChIKeyVDSYCMQMVKXIGK-UHFFFAOYSA-N
XLogP7.91
TPSA170.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.86
LogP ≤ 57.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-(3-methylphenyl)phenyl]propanoylamino]benzoic acid
CID 11710202
2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid
CID 11552978
2-[3-[4-[3-(nitrosomethyl)phenyl]phenyl]propanoylamino]benzoic acid
CID 143234447
2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid
CID 10334118
N-(2,6-dimethylphenyl)-2-[methyl-(4-phenylphenyl)sulfonylamino]acetamide
CID 55908373
2-[(4-ethylphenyl)sulfonyl-methylamino]-N-naphthalen-1-ylacetamide
CID 18191893
2-[3-[4-(2-methylphenyl)phenyl]propanoylamino]benzoic acid
CID 11523335
2-[3-(4-bromophenyl)propanoylamino]benzoic acid
CID 141007972
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-ethylsulfonylphenyl)acetamide
CID 55973446
3-[3-(4-phenylphenyl)propanoylamino]naphthalene-2-carboxylic acid
CID 146620003
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-naphthalen-1-ylacetamide
CID 1329391
2-[methyl-(4-phenylphenyl)sulfonylamino]acetic acid
CID 90148129

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-[3-[4-[[2-(2-carboxyanilino)-2-oxoethyl]-methylsulfamoyl]phenyl]phenyl]phenyl]phenyl]propanoylamino]benzoic acid?
The IUPAC name of 2-[3-[4-[3-[3-[4-[[2-(2-carboxyanilino)-2-oxoethyl]-methylsulfamoyl]phenyl]phenyl]phenyl]phenyl]propanoylamino]benzoic acid (CID 143003483) is 2-[3-[4-[3-[3-[4-[[2-(2-carboxyanilino)-2-oxoethyl]-methylsulfamoyl]phenyl]phenyl]phenyl]phenyl]propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-[4-[3-[3-[4-[[2-(2-carboxyanilino)-2-oxoethyl]-methylsulfamoyl]phenyl]phenyl]phenyl]phenyl]propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-[4-[3-[3-[4-[[2-(2-carboxyanilino)-2-oxoethyl]-methylsulfamoyl]phenyl]phenyl]phenyl]phenyl]propanoylamino]benzoic acid is CN(CC(=O)Nc1ccccc1C(=O)O)S(=O)(=O)c1ccc(-c2cccc(-c3cccc(-c4ccc(CCC(=O)Nc5ccccc5C(=O)O)cc4)c3)c2)cc1.
What is the InChIKey of 2-[3-[4-[3-[3-[4-[[2-(2-carboxyanilino)-2-oxoethyl]-methylsulfamoyl]phenyl]phenyl]phenyl]phenyl]propanoylamino]benzoic acid?
The InChIKey is VDSYCMQMVKXIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N3O8S/c1-47(28-42(49)46-40-15-5-3-13-38(40)44(52)53)56(54,55)36-23-21-31(22-24-36)33-9-7-11-35(27-33)34-10-6-8-32(26-34)30-19-16-29(17-20-30)18-25-41(48)45-39-14-4-2-12-37(39)43(50)51/h2-17,19-24,26-27H,18,25,28H2,1H3,(H,45,48)(H,46,49)(H,50,51)(H,52,53).
What are the key properties of 2-[3-[4-[3-[3-[4-[[2-(2-carboxyanilino)-2-oxoethyl]-methylsulfamoyl]phenyl]phenyl]phenyl]phenyl]propanoylamino]benzoic acid?
2-[3-[4-[3-[3-[4-[[2-(2-carboxyanilino)-2-oxoethyl]-methylsulfamoyl]phenyl]phenyl]phenyl]phenyl]propanoylamino]benzoic acid has a molecular weight of 767.86 g/mol, XLogP of 7.91, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-[3-[4-[[2-(2-carboxyanilino)-2-oxoethyl]-methylsulfamoyl]phenyl]phenyl]phenyl]phenyl]propanoylamino]benzoic acid is sourced from PubChem (CID 143003483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).