(2-amino-2-oxoethyl) 2-[(2-naphthalen-1-ylacetyl)amino]benzoate;2-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid;(3S)-N-(3-imidazol-1-ylpropyl)-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide;4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid;3-[5-(4-methylphenyl)-1-(2-phenylethyl)pyrrol-2-yl]propanoic acid

C121H123FN12O16S — CID 159867004

About (2-amino-2-oxoethyl) 2-[(2-naphthalen-1-ylacetyl)amino]benzoate;2-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid;(3S)-N-(3-imidazol-1-ylpropyl)-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide;4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid;3-[5-(4-methylphenyl)-1-(2-phenylethyl)pyrrol-2-yl]propanoic acid

(2-amino-2-oxoethyl) 2-[(2-naphthalen-1-ylacetyl)amino]benzoate;2-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid;(3S)-N-(3-imidazol-1-ylpropyl)-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide;4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid;3-[5-(4-methylphenyl)-1-(2-phenylethyl)pyrrol-2-yl]propanoic acid (PubChem CID 159867004) has the molecular formula C121H123FN12O16S and a molecular weight of 2052.45 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2-[(2-naphthalen-1-ylacetyl)amino]benzoate;2-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid;(3S)-N-(3-imidazol-1-ylpropyl)-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide;4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid;3-[5-(4-methylphenyl)-1-(2-phenylethyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: (2-amino-2-oxoethyl) 2-[(2-naphthalen-1-ylacetyl)amino]benzoate;2-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid;(3S)-N-(3-imidazol-1-ylpropyl)-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide;4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid;3-[5-(4-methylphenyl)-1-(2-phenylethyl)pyrrol-2-yl]propanoic acid
• PubChem CID: 159867004
• Molecular Formula: C121H123FN12O16S
• Molecular Weight: 2052.45 g/mol
• Exact Mass: 2050.89
• IUPAC Name: (2-amino-2-oxoethyl) 2-[(2-naphthalen-1-ylacetyl)amino]benzoate;2-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid;(3S)-N-(3-imidazol-1-ylpropyl)-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide;4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid;3-[5-(4-methylphenyl)-1-(2-phenylethyl)pyrrol-2-yl]propanoic acid
• SMILES: Cc1ccc(-c2ccc(CCC(=O)O)n2CCc2ccccc2)cc1.Cc1ccc(-c2ccc(CCC(=O)O)n2Cc2ccco2)cc1.Cc1ccc2[nH]cc(CCN3C[C@@H](C(=O)NCCCn4ccnc4)CC3=O)c2c1.Cc1ccccc1Cn1cc(CCCC(=O)O)c2ccccc21.NC(=O)COC(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12.O=C(O)CSc1nc2ccccc2n1CCOc1ccccc1F
• InChI: InChI=1S/C22H27N5O2.C22H23NO2.C21H18N2O4.C20H21NO2.C19H19NO3.C17H15FN2O3S/c1-16-3-4-20-19(11-16)17(13-25-20)5-9-27-14-18(12-21(27)28)22(29)24-6-2-8-26-10-7-23-15-26;1-17-7-9-19(10-8-17)21-13-11-20(12-14-22(24)25)23(21)16-15-18-5-3-2-4-6-18;22-19(24)13-27-21(26)17-10-3-4-11-18(17)23-20(25)12-15-8-5-7-14-6-1-2-9-16(14)15;1-15-7-2-3-8-16(15)13-21-14-17(9-6-12-20(22)23)18-10-4-5-11-19(18)21;1-14-4-6-15(7-5-14)18-10-8-16(9-11-19(21)22)20(18)13-17-3-2-12-23-17;18-12-5-1-4-8-15(12)23-10-9-20-14-7-3-2-6-13(14)19-17(20)24-11-16(21)22/h3-4,7,10-11,13,15,18,25H,2,5-6,8-9,12,14H2,1H3,(H,24,29);2-11,13H,12,14-16H2,1H3,(H,24,25);1-11H,12-13H2,(H2,22,24)(H,23,25);2-5,7-8,10-11,14H,6,9,12-13H2,1H3,(H,22,23);2-8,10,12H,9,11,13H2,1H3,(H,21,22);1-8H,9-11H2,(H,21,22)/t18-;;;;;/m0...../s1
• InChIKey: NRVXFUCJVJFVQP-BRHJORIOSA-N
• XLogP: 21.62
• TPSA: 385.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2052.45
LogP ≤ 5	21.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2-[(2-naphthalen-1-ylacetyl)amino]benzoate;2-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid;(3S)-N-(3-imidazol-1-ylpropyl)-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide;4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid;3-[5-(4-methylphenyl)-1-(2-phenylethyl)pyrrol-2-yl]propanoic acid?

The IUPAC name of (2-amino-2-oxoethyl) 2-[(2-naphthalen-1-ylacetyl)amino]benzoate;2-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid;(3S)-N-(3-imidazol-1-ylpropyl)-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide;4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid;3-[5-(4-methylphenyl)-1-(2-phenylethyl)pyrrol-2-yl]propanoic acid (CID 159867004) is (2-amino-2-oxoethyl) 2-[(2-naphthalen-1-ylacetyl)amino]benzoate;2-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid;(3S)-N-(3-imidazol-1-ylpropyl)-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide;4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid;3-[5-(4-methylphenyl)-1-(2-phenylethyl)pyrrol-2-yl]propanoic acid.

What is the SMILES notation for (2-amino-2-oxoethyl) 2-[(2-naphthalen-1-ylacetyl)amino]benzoate;2-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid;(3S)-N-(3-imidazol-1-ylpropyl)-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide;4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid;3-[5-(4-methylphenyl)-1-(2-phenylethyl)pyrrol-2-yl]propanoic acid?

The canonical SMILES for (2-amino-2-oxoethyl) 2-[(2-naphthalen-1-ylacetyl)amino]benzoate;2-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid;(3S)-N-(3-imidazol-1-ylpropyl)-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide;4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid;3-[5-(4-methylphenyl)-1-(2-phenylethyl)pyrrol-2-yl]propanoic acid is Cc1ccc(-c2ccc(CCC(=O)O)n2CCc2ccccc2)cc1.Cc1ccc(-c2ccc(CCC(=O)O)n2Cc2ccco2)cc1.Cc1ccc2[nH]cc(CCN3C[C@@H](C(=O)NCCCn4ccnc4)CC3=O)c2c1.Cc1ccccc1Cn1cc(CCCC(=O)O)c2ccccc21.NC(=O)COC(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12.O=C(O)CSc1nc2ccccc2n1CCOc1ccccc1F.

What is the InChIKey of (2-amino-2-oxoethyl) 2-[(2-naphthalen-1-ylacetyl)amino]benzoate;2-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid;(3S)-N-(3-imidazol-1-ylpropyl)-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide;4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid;3-[5-(4-methylphenyl)-1-(2-phenylethyl)pyrrol-2-yl]propanoic acid?

The InChIKey is NRVXFUCJVJFVQP-BRHJORIOSA-N. The full InChI is InChI=1S/C22H27N5O2.C22H23NO2.C21H18N2O4.C20H21NO2.C19H19NO3.C17H15FN2O3S/c1-16-3-4-20-19(11-16)17(13-25-20)5-9-27-14-18(12-21(27)28)22(29)24-6-2-8-26-10-7-23-15-26;1-17-7-9-19(10-8-17)21-13-11-20(12-14-22(24)25)23(21)16-15-18-5-3-2-4-6-18;22-19(24)13-27-21(26)17-10-3-4-11-18(17)23-20(25)12-15-8-5-7-14-6-1-2-9-16(14)15;1-15-7-2-3-8-16(15)13-21-14-17(9-6-12-20(22)23)18-10-4-5-11-19(18)21;1-14-4-6-15(7-5-14)18-10-8-16(9-11-19(21)22)20(18)13-17-3-2-12-23-17;18-12-5-1-4-8-15(12)23-10-9-20-14-7-3-2-6-13(14)19-17(20)24-11-16(21)22/h3-4,7,10-11,13,15,18,25H,2,5-6,8-9,12,14H2,1H3,(H,24,29);2-11,13H,12,14-16H2,1H3,(H,24,25);1-11H,12-13H2,(H2,22,24)(H,23,25);2-5,7-8,10-11,14H,6,9,12-13H2,1H3,(H,22,23);2-8,10,12H,9,11,13H2,1H3,(H,21,22);1-8H,9-11H2,(H,21,22)/t18-;;;;;/m0...../s1.

What are the key properties of (2-amino-2-oxoethyl) 2-[(2-naphthalen-1-ylacetyl)amino]benzoate;2-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid;(3S)-N-(3-imidazol-1-ylpropyl)-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide;4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid;3-[5-(4-methylphenyl)-1-(2-phenylethyl)pyrrol-2-yl]propanoic acid?

(2-amino-2-oxoethyl) 2-[(2-naphthalen-1-ylacetyl)amino]benzoate;2-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid;(3S)-N-(3-imidazol-1-ylpropyl)-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide;4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid;3-[5-(4-methylphenyl)-1-(2-phenylethyl)pyrrol-2-yl]propanoic acid has a molecular weight of 2052.45 g/mol, XLogP of 21.62, 40 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-2-oxoethyl) 2-[(2-naphthalen-1-ylacetyl)amino]benzoate;2-[1-[2-(2-fluorophenoxy)ethyl]benzimidazol-2-yl]sulfanylacetic acid;3-[1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid;(3S)-N-(3-imidazol-1-ylpropyl)-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide;4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanoic acid;3-[5-(4-methylphenyl)-1-(2-phenylethyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 159867004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).