5,5-difluoro-3-[[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid

C25H35F2N3O7 — CID 20766361

About 5,5-difluoro-3-[[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid

5,5-difluoro-3-[[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid (PubChem CID 20766361) has the molecular formula C25H35F2N3O7 and a molecular weight of 527.57 g/mol. Its IUPAC name is 5,5-difluoro-3-[[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid.

Molecular Properties

• Compound Name: 5,5-difluoro-3-[[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid
• PubChem CID: 20766361
• Molecular Formula: C25H35F2N3O7
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.24
• IUPAC Name: 5,5-difluoro-3-[[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CC(F)F)C(=O)C(=O)O
• InChI: InChI=1S/C25H35F2N3O7/c1-14(2)11-17(21(32)28-16(13-19(26)27)20(31)23(34)35)29-22(33)18(12-15-9-7-6-8-10-15)30-24(36)37-25(3,4)5/h6-10,14,16-19H,11-13H2,1-5H3,(H,28,32)(H,29,33)(H,30,36)(H,34,35)
• InChIKey: FUOVSORBTBVRFA-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 150.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-3-[[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid?

The IUPAC name of 5,5-difluoro-3-[[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid (CID 20766361) is 5,5-difluoro-3-[[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid.

What is the SMILES notation for 5,5-difluoro-3-[[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid?

The canonical SMILES for 5,5-difluoro-3-[[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CC(F)F)C(=O)C(=O)O.

What is the InChIKey of 5,5-difluoro-3-[[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid?

The InChIKey is FUOVSORBTBVRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2N3O7/c1-14(2)11-17(21(32)28-16(13-19(26)27)20(31)23(34)35)29-22(33)18(12-15-9-7-6-8-10-15)30-24(36)37-25(3,4)5/h6-10,14,16-19H,11-13H2,1-5H3,(H,28,32)(H,29,33)(H,30,36)(H,34,35).

What are the key properties of 5,5-difluoro-3-[[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid?

5,5-difluoro-3-[[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid has a molecular weight of 527.57 g/mol, XLogP of 2.45, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-difluoro-3-[[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid is sourced from PubChem (CID 20766361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).