4-[(3S)-3-[4-[5-chloro-2-(1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid

C31H31ClN2O7 — CID 157484128

About 4-[(3S)-3-[4-[5-chloro-2-(1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid

4-[(3S)-3-[4-[5-chloro-2-(1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid (PubChem CID 157484128) has the molecular formula C31H31ClN2O7 and a molecular weight of 579.05 g/mol. Its IUPAC name is 4-[(3S)-3-[4-[5-chloro-2-(1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3S)-3-[4-[5-chloro-2-(1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid
• PubChem CID: 157484128
• Molecular Formula: C31H31ClN2O7
• Molecular Weight: 579.05 g/mol
• Exact Mass: 578.18
• IUPAC Name: 4-[(3S)-3-[4-[5-chloro-2-(1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid
• SMILES: COc1cn([C@@H](CCOC(C)(C)C)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1-c1ccon1
• InChI: InChI=1S/C31H31ClN2O7/c1-31(2,3)40-13-12-26(27(35)15-19-5-7-20(8-6-19)30(37)38)34-18-28(39-4)24(17-29(34)36)23-16-21(32)9-10-22(23)25-11-14-41-33-25/h5-11,14,16-18,26H,12-13,15H2,1-4H3,(H,37,38)/t26-/m0/s1
• InChIKey: BWMUXPPYXKYHQK-SANMLTNESA-N
• XLogP: 6.09
• TPSA: 120.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.05
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-[5-chloro-2-(1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid?

The IUPAC name of 4-[(3S)-3-[4-[5-chloro-2-(1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid (CID 157484128) is 4-[(3S)-3-[4-[5-chloro-2-(1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid.

What is the SMILES notation for 4-[(3S)-3-[4-[5-chloro-2-(1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid?

The canonical SMILES for 4-[(3S)-3-[4-[5-chloro-2-(1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid is COc1cn([C@@H](CCOC(C)(C)C)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1-c1ccon1.

What is the InChIKey of 4-[(3S)-3-[4-[5-chloro-2-(1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid?

The InChIKey is BWMUXPPYXKYHQK-SANMLTNESA-N. The full InChI is InChI=1S/C31H31ClN2O7/c1-31(2,3)40-13-12-26(27(35)15-19-5-7-20(8-6-19)30(37)38)34-18-28(39-4)24(17-29(34)36)23-16-21(32)9-10-22(23)25-11-14-41-33-25/h5-11,14,16-18,26H,12-13,15H2,1-4H3,(H,37,38)/t26-/m0/s1.

What are the key properties of 4-[(3S)-3-[4-[5-chloro-2-(1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid?

4-[(3S)-3-[4-[5-chloro-2-(1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid has a molecular weight of 579.05 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[4-[5-chloro-2-(1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid is sourced from PubChem (CID 157484128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).