[[2-[[(2S)-3-acetamido-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C22H28F2N3O6PS — CID 170209759

About [[2-[[(2S)-3-acetamido-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-3-acetamido-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 170209759) has the molecular formula C22H28F2N3O6PS and a molecular weight of 531.52 g/mol. Its IUPAC name is [[2-[[(2S)-3-acetamido-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(2S)-3-acetamido-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 170209759
• Molecular Formula: C22H28F2N3O6PS
• Molecular Weight: 531.52 g/mol
• Exact Mass: 531.14
• IUPAC Name: [[2-[[(2S)-3-acetamido-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: CC(=O)NC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C
• InChI: InChI=1S/C22H28F2N3O6PS/c1-12-6-5-9-27(12)20(30)18(21(3,4)26-13(2)28)25-19(29)17-11-14-10-15(7-8-16(14)35-17)22(23,24)34(31,32)33/h7-8,10-12,18H,5-6,9H2,1-4H3,(H,25,29)(H,26,28)(H2,31,32,33)/t12-,18-/m1/s1
• InChIKey: WDPFDCLSZBNQFY-KZULUSFZSA-N
• XLogP: 3.15
• TPSA: 136.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.52
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S)-3-acetamido-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(2S)-3-acetamido-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 170209759) is [[2-[[(2S)-3-acetamido-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(2S)-3-acetamido-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(2S)-3-acetamido-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is CC(=O)NC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C.

What is the InChIKey of [[2-[[(2S)-3-acetamido-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is WDPFDCLSZBNQFY-KZULUSFZSA-N. The full InChI is InChI=1S/C22H28F2N3O6PS/c1-12-6-5-9-27(12)20(30)18(21(3,4)26-13(2)28)25-19(29)17-11-14-10-15(7-8-16(14)35-17)22(23,24)34(31,32)33/h7-8,10-12,18H,5-6,9H2,1-4H3,(H,25,29)(H,26,28)(H2,31,32,33)/t12-,18-/m1/s1.

What are the key properties of [[2-[[(2S)-3-acetamido-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(2S)-3-acetamido-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 531.52 g/mol, XLogP of 3.15, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(2S)-3-acetamido-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 170209759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).