(2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid

C36H38N4O5 — CID 126285098

About (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid

(2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid (PubChem CID 126285098) has the molecular formula C36H38N4O5 and a molecular weight of 606.72 g/mol. Its IUPAC name is (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid
• PubChem CID: 126285098
• Molecular Formula: C36H38N4O5
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.28
• IUPAC Name: (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(-c3ccc(O[C@@H](C)C(=O)O)cc3)c2C)cc1C(C)C
• InChI: InChI=1S/C36H38N4O5/c1-8-44-33-17-22(4)31(19-30(33)21(2)3)34-38-32-12-10-9-11-29(32)35(41)40(34)37-20-26-18-23(5)39(24(26)6)27-13-15-28(16-14-27)45-25(7)36(42)43/h9-21,25H,8H2,1-7H3,(H,42,43)/t25-/m0/s1
• InChIKey: FXJSNYXJFZHAGH-VWLOTQADSA-N
• XLogP: 7.04
• TPSA: 107.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid (CID 126285098) is (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(-c3ccc(O[C@@H](C)C(=O)O)cc3)c2C)cc1C(C)C.

What is the InChIKey of (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid?

The InChIKey is FXJSNYXJFZHAGH-VWLOTQADSA-N. The full InChI is InChI=1S/C36H38N4O5/c1-8-44-33-17-22(4)31(19-30(33)21(2)3)34-38-32-12-10-9-11-29(32)35(41)40(34)37-20-26-18-23(5)39(24(26)6)27-13-15-28(16-14-27)45-25(7)36(42)43/h9-21,25H,8H2,1-7H3,(H,42,43)/t25-/m0/s1.

What are the key properties of (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid?

(2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid has a molecular weight of 606.72 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid is sourced from PubChem (CID 126285098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).