4-[[(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-propan-2-yloxybutanoyl]amino]benzoic acid

C27H26ClN3O6 — CID 122550214

About 4-[[(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-propan-2-yloxybutanoyl]amino]benzoic acid

4-[[(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-propan-2-yloxybutanoyl]amino]benzoic acid (PubChem CID 122550214) has the molecular formula C27H26ClN3O6 and a molecular weight of 523.97 g/mol. Its IUPAC name is 4-[[(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-propan-2-yloxybutanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-propan-2-yloxybutanoyl]amino]benzoic acid
• PubChem CID: 122550214
• Molecular Formula: C27H26ClN3O6
• Molecular Weight: 523.97 g/mol
• Exact Mass: 523.15
• IUPAC Name: 4-[[(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-propan-2-yloxybutanoyl]amino]benzoic acid
• SMILES: COc1cn([C@@H](CCOC(C)C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
• InChI: InChI=1S/C27H26ClN3O6/c1-16(2)37-11-10-23(26(33)30-20-8-5-17(6-9-20)27(34)35)31-15-24(36-3)22(13-25(31)32)21-12-19(28)7-4-18(21)14-29/h4-9,12-13,15-16,23H,10-11H2,1-3H3,(H,30,33)(H,34,35)/t23-/m0/s1
• InChIKey: PJQAFRKYCCGIFU-QHCPKHFHSA-N
• XLogP: 4.74
• TPSA: 130.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.97
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-propan-2-yloxybutanoyl]amino]benzoic acid?

The IUPAC name of 4-[[(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-propan-2-yloxybutanoyl]amino]benzoic acid (CID 122550214) is 4-[[(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-propan-2-yloxybutanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-propan-2-yloxybutanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-propan-2-yloxybutanoyl]amino]benzoic acid is COc1cn([C@@H](CCOC(C)C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N.

What is the InChIKey of 4-[[(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-propan-2-yloxybutanoyl]amino]benzoic acid?

The InChIKey is PJQAFRKYCCGIFU-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H26ClN3O6/c1-16(2)37-11-10-23(26(33)30-20-8-5-17(6-9-20)27(34)35)31-15-24(36-3)22(13-25(31)32)21-12-19(28)7-4-18(21)14-29/h4-9,12-13,15-16,23H,10-11H2,1-3H3,(H,30,33)(H,34,35)/t23-/m0/s1.

What are the key properties of 4-[[(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-propan-2-yloxybutanoyl]amino]benzoic acid?

4-[[(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-propan-2-yloxybutanoyl]amino]benzoic acid has a molecular weight of 523.97 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-propan-2-yloxybutanoyl]amino]benzoic acid is sourced from PubChem (CID 122550214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).