4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid

C128H105Cl4N9O24 — CID 157160240

About 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid

4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid (PubChem CID 157160240) has the molecular formula C128H105Cl4N9O24 and a molecular weight of 2295.10 g/mol. Its IUPAC name is 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid
• PubChem CID: 157160240
• Molecular Formula: C128H105Cl4N9O24
• Molecular Weight: 2295.10 g/mol
• Exact Mass: 2291.60
• IUPAC Name: 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid
• SMILES: CCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccn(C3CC3)n2)C(=O)Cc2ccc(C(=O)O)cc2)cc1OC.COc1cn(C(Cc2cccc(C#N)c2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn([C@@H](Cc2cccc(C#N)c2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.[C-]#[N+]c1ccc(CC(C(=O)Cc2ccc(C(=O)O)cc2)n2cc(OC)c(-c3cc(Cl)ccc3C(C)=O)cc2=O)cc1
• InChI: InChI=1S/C32H30ClN3O6.3C32H25ClN2O6/c1-3-28(37)24-11-8-21(33)15-25(24)26-17-31(39)35(18-30(26)42-2)27(16-22-12-13-36(34-22)23-9-10-23)29(38)14-19-4-6-20(7-5-19)32(40)41;1-19(36)25-13-10-23(33)16-26(25)27-17-31(38)35(18-30(27)41-3)28(14-20-6-11-24(34-2)12-7-20)29(37)15-21-4-8-22(9-5-21)32(39)40;2*1-19(36)25-11-10-24(33)15-26(25)27-16-31(38)35(18-30(27)41-2)28(13-21-4-3-5-22(12-21)17-34)29(37)14-20-6-8-23(9-7-20)32(39)40/h4-8,11-13,15,17-18,23,27H,3,9-10,14,16H2,1-2H3,(H,40,41);4-13,16-18,28H,14-15H2,1,3H3,(H,39,40);2*3-12,15-16,18,28H,13-14H2,1-2H3,(H,39,40)/t;;28-;/m..0./s1
• InChIKey: AMHCUKDWEXIDJF-JGWSUUFQSA-N
• XLogP: 22.91
• TPSA: 480.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 42
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2295.10
LogP ≤ 5	22.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid?

The IUPAC name of 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid (CID 157160240) is 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid.

What is the SMILES notation for 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid?

The canonical SMILES for 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid is CCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccn(C3CC3)n2)C(=O)Cc2ccc(C(=O)O)cc2)cc1OC.COc1cn(C(Cc2cccc(C#N)c2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn([C@@H](Cc2cccc(C#N)c2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.[C-]#[N+]c1ccc(CC(C(=O)Cc2ccc(C(=O)O)cc2)n2cc(OC)c(-c3cc(Cl)ccc3C(C)=O)cc2=O)cc1.

What is the InChIKey of 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid?

The InChIKey is AMHCUKDWEXIDJF-JGWSUUFQSA-N. The full InChI is InChI=1S/C32H30ClN3O6.3C32H25ClN2O6/c1-3-28(37)24-11-8-21(33)15-25(24)26-17-31(39)35(18-30(26)42-2)27(16-22-12-13-36(34-22)23-9-10-23)29(38)14-19-4-6-20(7-5-19)32(40)41;1-19(36)25-13-10-23(33)16-26(25)27-17-31(38)35(18-30(27)41-3)28(14-20-6-11-24(34-2)12-7-20)29(37)15-21-4-8-22(9-5-21)32(39)40;2*1-19(36)25-11-10-24(33)15-26(25)27-16-31(38)35(18-30(27)41-2)28(13-21-4-3-5-22(12-21)17-34)29(37)14-20-6-8-23(9-7-20)32(39)40/h4-8,11-13,15,17-18,23,27H,3,9-10,14,16H2,1-2H3,(H,40,41);4-13,16-18,28H,14-15H2,1,3H3,(H,39,40);2*3-12,15-16,18,28H,13-14H2,1-2H3,(H,39,40)/t;;28-;/m..0./s1.

What are the key properties of 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid?

4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid has a molecular weight of 2295.10 g/mol, XLogP of 22.91, 42 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(3-cyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid;4-[3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid is sourced from PubChem (CID 157160240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).