(2S)-2-[4-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid

C27H27BrN4O4 — CID 126313789

About (2S)-2-[4-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid

(2S)-2-[4-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid (PubChem CID 126313789) has the molecular formula C27H27BrN4O4 and a molecular weight of 551.44 g/mol. Its IUPAC name is (2S)-2-[4-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid
• PubChem CID: 126313789
• Molecular Formula: C27H27BrN4O4
• Molecular Weight: 551.44 g/mol
• Exact Mass: 550.12
• IUPAC Name: (2S)-2-[4-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid
• SMILES: Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(O[C@@H](C)C(=O)O)cc1
• InChI: InChI=1S/C27H27BrN4O4/c1-15(2)25-30-24-11-6-20(28)13-23(24)26(33)32(25)29-14-19-12-16(3)31(17(19)4)21-7-9-22(10-8-21)36-18(5)27(34)35/h6-15,18H,1-5H3,(H,34,35)/t18-/m0/s1
• InChIKey: TZHSHOULXHPHSG-SFHVURJKSA-N
• XLogP: 5.42
• TPSA: 98.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.44
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[4-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid (CID 126313789) is (2S)-2-[4-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[4-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[4-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid is Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(O[C@@H](C)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[4-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid?

The InChIKey is TZHSHOULXHPHSG-SFHVURJKSA-N. The full InChI is InChI=1S/C27H27BrN4O4/c1-15(2)25-30-24-11-6-20(28)13-23(24)26(33)32(25)29-14-19-12-16(3)31(17(19)4)21-7-9-22(10-8-21)36-18(5)27(34)35/h6-15,18H,1-5H3,(H,34,35)/t18-/m0/s1.

What are the key properties of (2S)-2-[4-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid?

(2S)-2-[4-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid has a molecular weight of 551.44 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid is sourced from PubChem (CID 126313789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).