1-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonyl-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-[2-benzyl-5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]benzimidazol-1-yl]butanoic acid;2-[[1-benzyl-5-(4-dibenzofuran-4-ylphenyl)-2-oxo-3-pyridinyl]amino]-2-oxoacetic acid;2-[1-benzyl-5-(4-indol-1-ylphenyl)indol-3-yl]acetic acid;2-[5-(4-indol-1-ylphenyl)-1-(naphthalen-2-ylmethyl)indol-3-yl]acetic acid

C176H137N9O18S — CID 157105954

About 1-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonyl-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-[2-benzyl-5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]benzimidazol-1-yl]butanoic acid;2-[[1-benzyl-5-(4-dibenzofuran-4-ylphenyl)-2-oxo-3-pyridinyl]amino]-2-oxoacetic acid;2-[1-benzyl-5-(4-indol-1-ylphenyl)indol-3-yl]acetic acid;2-[5-(4-indol-1-ylphenyl)-1-(naphthalen-2-ylmethyl)indol-3-yl]acetic acid

1-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonyl-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-[2-benzyl-5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]benzimidazol-1-yl]butanoic acid;2-[[1-benzyl-5-(4-dibenzofuran-4-ylphenyl)-2-oxo-3-pyridinyl]amino]-2-oxoacetic acid;2-[1-benzyl-5-(4-indol-1-ylphenyl)indol-3-yl]acetic acid;2-[5-(4-indol-1-ylphenyl)-1-(naphthalen-2-ylmethyl)indol-3-yl]acetic acid (PubChem CID 157105954) has the molecular formula C176H137N9O18S and a molecular weight of 2698.14 g/mol. Its IUPAC name is 1-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonyl-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-[2-benzyl-5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]benzimidazol-1-yl]butanoic acid;2-[[1-benzyl-5-(4-dibenzofuran-4-ylphenyl)-2-oxo-3-pyridinyl]amino]-2-oxoacetic acid;2-[1-benzyl-5-(4-indol-1-ylphenyl)indol-3-yl]acetic acid;2-[5-(4-indol-1-ylphenyl)-1-(naphthalen-2-ylmethyl)indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 1-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonyl-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-[2-benzyl-5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]benzimidazol-1-yl]butanoic acid;2-[[1-benzyl-5-(4-dibenzofuran-4-ylphenyl)-2-oxo-3-pyridinyl]amino]-2-oxoacetic acid;2-[1-benzyl-5-(4-indol-1-ylphenyl)indol-3-yl]acetic acid;2-[5-(4-indol-1-ylphenyl)-1-(naphthalen-2-ylmethyl)indol-3-yl]acetic acid
• PubChem CID: 157105954
• Molecular Formula: C176H137N9O18S
• Molecular Weight: 2698.14 g/mol
• Exact Mass: 2695.98
• IUPAC Name: 1-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonyl-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-[2-benzyl-5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]benzimidazol-1-yl]butanoic acid;2-[[1-benzyl-5-(4-dibenzofuran-4-ylphenyl)-2-oxo-3-pyridinyl]amino]-2-oxoacetic acid;2-[1-benzyl-5-(4-indol-1-ylphenyl)indol-3-yl]acetic acid;2-[5-(4-indol-1-ylphenyl)-1-(naphthalen-2-ylmethyl)indol-3-yl]acetic acid
• SMILES: O=C(O)C(=O)Nc1cc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cn(Cc2ccccc2)c1=O.O=C(O)C1CC(OCc2ccccc2)CN1S(=O)(=O)c1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1.O=C(O)CCCn1c(Cc2ccccc2)nc2cc(-c3ccc(-c4c(Cc5ccccc5)oc5ccccc45)cc3)ccc21.O=C(O)Cc1cn(Cc2ccc3ccccc3c2)c2ccc(-c3ccc(-n4ccc5ccccc54)cc3)cc12.O=C(O)Cc1cn(Cc2ccccc2)c2ccc(-c3ccc(-n4ccc5ccccc54)cc3)cc12
• InChI: InChI=1S/C39H32N2O3.C39H33NO6S.C35H26N2O2.C32H22N2O5.C31H24N2O2/c42-38(43)16-9-23-41-34-22-21-31(26-33(34)40-37(41)25-28-12-5-2-6-13-28)29-17-19-30(20-18-29)39-32-14-7-8-15-35(32)44-36(39)24-27-10-3-1-4-11-27;41-39(42)35-24-32(45-26-28-11-5-2-6-12-28)25-40(35)47(43,44)33-21-19-30(20-22-33)29-15-17-31(18-16-29)38-34-13-7-8-14-36(34)46-37(38)23-27-9-3-1-4-10-27;38-35(39)21-30-23-36(22-24-9-10-25-5-1-2-7-28(25)19-24)34-16-13-29(20-32(30)34)26-11-14-31(15-12-26)37-18-17-27-6-3-4-8-33(27)37;35-30(32(37)38)33-27-17-23(19-34(31(27)36)18-20-7-2-1-3-8-20)21-13-15-22(16-14-21)24-10-6-11-26-25-9-4-5-12-28(25)39-29(24)26;34-31(35)19-26-21-32(20-22-6-2-1-3-7-22)30-15-12-25(18-28(26)30)23-10-13-27(14-11-23)33-17-16-24-8-4-5-9-29(24)33/h1-8,10-15,17-22,26H,9,16,23-25H2,(H,42,43);1-22,32,35H,23-26H2,(H,41,42);1-20,23H,21-22H2,(H,38,39);1-17,19H,18H2,(H,33,35)(H,37,38);1-18,21H,19-20H2,(H,34,35)
• InChIKey: AGHNEEOLOIZKIT-UHFFFAOYSA-N
• XLogP: 38.12
• TPSA: 361.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 37
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2698.14
LogP ≤ 5	38.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonyl-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-[2-benzyl-5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]benzimidazol-1-yl]butanoic acid;2-[[1-benzyl-5-(4-dibenzofuran-4-ylphenyl)-2-oxo-3-pyridinyl]amino]-2-oxoacetic acid;2-[1-benzyl-5-(4-indol-1-ylphenyl)indol-3-yl]acetic acid;2-[5-(4-indol-1-ylphenyl)-1-(naphthalen-2-ylmethyl)indol-3-yl]acetic acid?

The IUPAC name of 1-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonyl-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-[2-benzyl-5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]benzimidazol-1-yl]butanoic acid;2-[[1-benzyl-5-(4-dibenzofuran-4-ylphenyl)-2-oxo-3-pyridinyl]amino]-2-oxoacetic acid;2-[1-benzyl-5-(4-indol-1-ylphenyl)indol-3-yl]acetic acid;2-[5-(4-indol-1-ylphenyl)-1-(naphthalen-2-ylmethyl)indol-3-yl]acetic acid (CID 157105954) is 1-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonyl-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-[2-benzyl-5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]benzimidazol-1-yl]butanoic acid;2-[[1-benzyl-5-(4-dibenzofuran-4-ylphenyl)-2-oxo-3-pyridinyl]amino]-2-oxoacetic acid;2-[1-benzyl-5-(4-indol-1-ylphenyl)indol-3-yl]acetic acid;2-[5-(4-indol-1-ylphenyl)-1-(naphthalen-2-ylmethyl)indol-3-yl]acetic acid.

What is the SMILES notation for 1-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonyl-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-[2-benzyl-5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]benzimidazol-1-yl]butanoic acid;2-[[1-benzyl-5-(4-dibenzofuran-4-ylphenyl)-2-oxo-3-pyridinyl]amino]-2-oxoacetic acid;2-[1-benzyl-5-(4-indol-1-ylphenyl)indol-3-yl]acetic acid;2-[5-(4-indol-1-ylphenyl)-1-(naphthalen-2-ylmethyl)indol-3-yl]acetic acid?

The canonical SMILES for 1-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonyl-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-[2-benzyl-5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]benzimidazol-1-yl]butanoic acid;2-[[1-benzyl-5-(4-dibenzofuran-4-ylphenyl)-2-oxo-3-pyridinyl]amino]-2-oxoacetic acid;2-[1-benzyl-5-(4-indol-1-ylphenyl)indol-3-yl]acetic acid;2-[5-(4-indol-1-ylphenyl)-1-(naphthalen-2-ylmethyl)indol-3-yl]acetic acid is O=C(O)C(=O)Nc1cc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cn(Cc2ccccc2)c1=O.O=C(O)C1CC(OCc2ccccc2)CN1S(=O)(=O)c1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1.O=C(O)CCCn1c(Cc2ccccc2)nc2cc(-c3ccc(-c4c(Cc5ccccc5)oc5ccccc45)cc3)ccc21.O=C(O)Cc1cn(Cc2ccc3ccccc3c2)c2ccc(-c3ccc(-n4ccc5ccccc54)cc3)cc12.O=C(O)Cc1cn(Cc2ccccc2)c2ccc(-c3ccc(-n4ccc5ccccc54)cc3)cc12.

What is the InChIKey of 1-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonyl-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-[2-benzyl-5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]benzimidazol-1-yl]butanoic acid;2-[[1-benzyl-5-(4-dibenzofuran-4-ylphenyl)-2-oxo-3-pyridinyl]amino]-2-oxoacetic acid;2-[1-benzyl-5-(4-indol-1-ylphenyl)indol-3-yl]acetic acid;2-[5-(4-indol-1-ylphenyl)-1-(naphthalen-2-ylmethyl)indol-3-yl]acetic acid?

The InChIKey is AGHNEEOLOIZKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N2O3.C39H33NO6S.C35H26N2O2.C32H22N2O5.C31H24N2O2/c42-38(43)16-9-23-41-34-22-21-31(26-33(34)40-37(41)25-28-12-5-2-6-13-28)29-17-19-30(20-18-29)39-32-14-7-8-15-35(32)44-36(39)24-27-10-3-1-4-11-27;41-39(42)35-24-32(45-26-28-11-5-2-6-12-28)25-40(35)47(43,44)33-21-19-30(20-22-33)29-15-17-31(18-16-29)38-34-13-7-8-14-36(34)46-37(38)23-27-9-3-1-4-10-27;38-35(39)21-30-23-36(22-24-9-10-25-5-1-2-7-28(25)19-24)34-16-13-29(20-32(30)34)26-11-14-31(15-12-26)37-18-17-27-6-3-4-8-33(27)37;35-30(32(37)38)33-27-17-23(19-34(31(27)36)18-20-7-2-1-3-8-20)21-13-15-22(16-14-21)24-10-6-11-26-25-9-4-5-12-28(25)39-29(24)26;34-31(35)19-26-21-32(20-22-6-2-1-3-7-22)30-15-12-25(18-28(26)30)23-10-13-27(14-11-23)33-17-16-24-8-4-5-9-29(24)33/h1-8,10-15,17-22,26H,9,16,23-25H2,(H,42,43);1-22,32,35H,23-26H2,(H,41,42);1-20,23H,21-22H2,(H,38,39);1-17,19H,18H2,(H,33,35)(H,37,38);1-18,21H,19-20H2,(H,34,35).

What are the key properties of 1-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonyl-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-[2-benzyl-5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]benzimidazol-1-yl]butanoic acid;2-[[1-benzyl-5-(4-dibenzofuran-4-ylphenyl)-2-oxo-3-pyridinyl]amino]-2-oxoacetic acid;2-[1-benzyl-5-(4-indol-1-ylphenyl)indol-3-yl]acetic acid;2-[5-(4-indol-1-ylphenyl)-1-(naphthalen-2-ylmethyl)indol-3-yl]acetic acid?

1-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonyl-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-[2-benzyl-5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]benzimidazol-1-yl]butanoic acid;2-[[1-benzyl-5-(4-dibenzofuran-4-ylphenyl)-2-oxo-3-pyridinyl]amino]-2-oxoacetic acid;2-[1-benzyl-5-(4-indol-1-ylphenyl)indol-3-yl]acetic acid;2-[5-(4-indol-1-ylphenyl)-1-(naphthalen-2-ylmethyl)indol-3-yl]acetic acid has a molecular weight of 2698.14 g/mol, XLogP of 38.12, 37 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonyl-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-[2-benzyl-5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]benzimidazol-1-yl]butanoic acid;2-[[1-benzyl-5-(4-dibenzofuran-4-ylphenyl)-2-oxo-3-pyridinyl]amino]-2-oxoacetic acid;2-[1-benzyl-5-(4-indol-1-ylphenyl)indol-3-yl]acetic acid;2-[5-(4-indol-1-ylphenyl)-1-(naphthalen-2-ylmethyl)indol-3-yl]acetic acid is sourced from PubChem (CID 157105954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).