3-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]benzoic acid

C31H27F2N5O6 — CID 10698873

About 3-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]benzoic acid

3-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]benzoic acid (PubChem CID 10698873) has the molecular formula C31H27F2N5O6 and a molecular weight of 603.58 g/mol. Its IUPAC name is 3-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]benzoic acid
• PubChem CID: 10698873
• Molecular Formula: C31H27F2N5O6
• Molecular Weight: 603.58 g/mol
• Exact Mass: 603.19
• IUPAC Name: 3-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]benzoic acid
• SMILES: Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)Nc2cccc(C(=O)O)c2)c1
• InChI: InChI=1S/C31H27F2N5O6/c1-18-7-5-10-20(13-18)27-35-16-23(34)28(41)38(27)17-25(39)37-24(14-19-8-3-2-4-9-19)26(40)31(32,33)30(44)36-22-12-6-11-21(15-22)29(42)43/h2-13,15-16,24H,14,17,34H2,1H3,(H,36,44)(H,37,39)(H,42,43)
• InChIKey: SNCGFOXGVUAVRV-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 173.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.58
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]benzoic acid?

The IUPAC name of 3-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]benzoic acid (CID 10698873) is 3-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]benzoic acid.

What is the SMILES notation for 3-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]benzoic acid?

The canonical SMILES for 3-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]benzoic acid is Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)Nc2cccc(C(=O)O)c2)c1.

What is the InChIKey of 3-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]benzoic acid?

The InChIKey is SNCGFOXGVUAVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N5O6/c1-18-7-5-10-20(13-18)27-35-16-23(34)28(41)38(27)17-25(39)37-24(14-19-8-3-2-4-9-19)26(40)31(32,33)30(44)36-22-12-6-11-21(15-22)29(42)43/h2-13,15-16,24H,14,17,34H2,1H3,(H,36,44)(H,37,39)(H,42,43).

What are the key properties of 3-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]benzoic acid?

3-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]benzoic acid has a molecular weight of 603.58 g/mol, XLogP of 3.07, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]benzoic acid is sourced from PubChem (CID 10698873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).