5,5-difluoro-4-hydroxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-8-phenyloctanoic acid

C31H41F2N3O6 — CID 151264085

About 5,5-difluoro-4-hydroxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-8-phenyloctanoic acid

5,5-difluoro-4-hydroxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-8-phenyloctanoic acid (PubChem CID 151264085) has the molecular formula C31H41F2N3O6 and a molecular weight of 589.68 g/mol. Its IUPAC name is 5,5-difluoro-4-hydroxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-8-phenyloctanoic acid.

Molecular Properties

• Compound Name: 5,5-difluoro-4-hydroxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-8-phenyloctanoic acid
• PubChem CID: 151264085
• Molecular Formula: C31H41F2N3O6
• Molecular Weight: 589.68 g/mol
• Exact Mass: 589.30
• IUPAC Name: 5,5-difluoro-4-hydroxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-8-phenyloctanoic acid
• SMILES: CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(O)C(F)(F)CCCc1ccccc1
• InChI: InChI=1S/C31H41F2N3O6/c1-20(2)27(36-25(37)17-16-23-13-8-5-9-14-23)30(42)34-21(3)29(41)35-24(19-26(38)39)28(40)31(32,33)18-10-15-22-11-6-4-7-12-22/h4-9,11-14,20-21,24,27-28,40H,10,15-19H2,1-3H3,(H,34,42)(H,35,41)(H,36,37)(H,38,39)/t21-,24?,27-,28?/m0/s1
• InChIKey: NUYQBTABDODCDC-ISSYFIGASA-N
• XLogP: 3.24
• TPSA: 144.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.68
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-4-hydroxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-8-phenyloctanoic acid?

The IUPAC name of 5,5-difluoro-4-hydroxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-8-phenyloctanoic acid (CID 151264085) is 5,5-difluoro-4-hydroxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-8-phenyloctanoic acid.

What is the SMILES notation for 5,5-difluoro-4-hydroxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-8-phenyloctanoic acid?

The canonical SMILES for 5,5-difluoro-4-hydroxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-8-phenyloctanoic acid is CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(O)C(F)(F)CCCc1ccccc1.

What is the InChIKey of 5,5-difluoro-4-hydroxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-8-phenyloctanoic acid?

The InChIKey is NUYQBTABDODCDC-ISSYFIGASA-N. The full InChI is InChI=1S/C31H41F2N3O6/c1-20(2)27(36-25(37)17-16-23-13-8-5-9-14-23)30(42)34-21(3)29(41)35-24(19-26(38)39)28(40)31(32,33)18-10-15-22-11-6-4-7-12-22/h4-9,11-14,20-21,24,27-28,40H,10,15-19H2,1-3H3,(H,34,42)(H,35,41)(H,36,37)(H,38,39)/t21-,24?,27-,28?/m0/s1.

What are the key properties of 5,5-difluoro-4-hydroxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-8-phenyloctanoic acid?

5,5-difluoro-4-hydroxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-8-phenyloctanoic acid has a molecular weight of 589.68 g/mol, XLogP of 3.24, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-difluoro-4-hydroxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-8-phenyloctanoic acid is sourced from PubChem (CID 151264085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).