4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)butanoyl]amino]benzoic acid

C29H27ClN4O6 — CID 138725074

About 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)butanoyl]amino]benzoic acid

4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)butanoyl]amino]benzoic acid (PubChem CID 138725074) has the molecular formula C29H27ClN4O6 and a molecular weight of 563.01 g/mol. Its IUPAC name is 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)butanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)butanoyl]amino]benzoic acid
• PubChem CID: 138725074
• Molecular Formula: C29H27ClN4O6
• Molecular Weight: 563.01 g/mol
• Exact Mass: 562.16
• IUPAC Name: 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)butanoyl]amino]benzoic acid
• SMILES: COc1cn([C@@H](CCc2cnn(C)c2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
• InChI: InChI=1S/C29H27ClN4O6/c1-17(35)22-10-7-20(30)12-23(22)24-13-27(36)34(16-26(24)40-3)25(11-4-18-14-31-33(2)15-18)28(37)32-21-8-5-19(6-9-21)29(38)39/h5-10,12-16,25H,4,11H2,1-3H3,(H,32,37)(H,38,39)/t25-/m0/s1
• InChIKey: RJKHIQOQEYUOHT-VWLOTQADSA-N
• XLogP: 4.62
• TPSA: 132.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.01
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)butanoyl]amino]benzoic acid?

The IUPAC name of 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)butanoyl]amino]benzoic acid (CID 138725074) is 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)butanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)butanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)butanoyl]amino]benzoic acid is COc1cn([C@@H](CCc2cnn(C)c2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.

What is the InChIKey of 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)butanoyl]amino]benzoic acid?

The InChIKey is RJKHIQOQEYUOHT-VWLOTQADSA-N. The full InChI is InChI=1S/C29H27ClN4O6/c1-17(35)22-10-7-20(30)12-23(22)24-13-27(36)34(16-26(24)40-3)25(11-4-18-14-31-33(2)15-18)28(37)32-21-8-5-19(6-9-21)29(38)39/h5-10,12-16,25H,4,11H2,1-3H3,(H,32,37)(H,38,39)/t25-/m0/s1.

What are the key properties of 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)butanoyl]amino]benzoic acid?

4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)butanoyl]amino]benzoic acid has a molecular weight of 563.01 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)butanoyl]amino]benzoic acid is sourced from PubChem (CID 138725074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).