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

C30H30ClN3O7 — CID 135205829

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

4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid (PubChem CID 135205829) has the molecular formula C30H30ClN3O7 and a molecular weight of 580.04 g/mol. Its IUPAC name is 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid
• PubChem CID: 135205829
• Molecular Formula: C30H30ClN3O7
• Molecular Weight: 580.04 g/mol
• Exact Mass: 579.18
• IUPAC Name: 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid
• SMILES: COc1cn(C(CCOC(C)(C)C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1-c1cnco1
• InChI: InChI=1S/C30H30ClN3O7/c1-30(2,3)41-12-11-24(28(36)33-20-8-5-18(6-9-20)29(37)38)34-16-26(39-4)23(14-27(34)35)22-13-19(31)7-10-21(22)25-15-32-17-40-25/h5-10,13-17,24H,11-12H2,1-4H3,(H,33,36)(H,37,38)
• InChIKey: WPCCHOKPWHOVEL-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 132.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.04
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid (CID 135205829) is 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid is COc1cn(C(CCOC(C)(C)C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1-c1cnco1.

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

The InChIKey is WPCCHOKPWHOVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O7/c1-30(2,3)41-12-11-24(28(36)33-20-8-5-18(6-9-20)29(37)38)34-16-26(39-4)23(14-27(34)35)22-13-19(31)7-10-21(22)25-15-32-17-40-25/h5-10,13-17,24H,11-12H2,1-4H3,(H,33,36)(H,37,38).

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

4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid has a molecular weight of 580.04 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid is sourced from PubChem (CID 135205829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).