[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(2R)-2-phenylmorpholin-4-yl]methyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C31H38F2N3O6PS — CID 169067261

About [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(2R)-2-phenylmorpholin-4-yl]methyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(2R)-2-phenylmorpholin-4-yl]methyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067261) has the molecular formula C31H38F2N3O6PS and a molecular weight of 649.70 g/mol. Its IUPAC name is [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(2R)-2-phenylmorpholin-4-yl]methyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(2R)-2-phenylmorpholin-4-yl]methyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 169067261
• Molecular Formula: C31H38F2N3O6PS
• Molecular Weight: 649.70 g/mol
• Exact Mass: 649.22
• IUPAC Name: [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(2R)-2-phenylmorpholin-4-yl]methyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1CN1CCO[C@H](c2ccccc2)C1
• InChI: InChI=1S/C31H38F2N3O6PS/c1-30(2,3)27(34-28(37)26-17-21-16-22(11-12-25(21)44-26)31(32,33)43(39,40)41)29(38)36-13-7-10-23(36)18-35-14-15-42-24(19-35)20-8-5-4-6-9-20/h4-6,8-9,11-12,16-17,23-24,27H,7,10,13-15,18-19H2,1-3H3,(H,34,37)(H2,39,40,41)/t23-,24-,27+/m0/s1
• InChIKey: OJNQGWZEEJUMLW-NLJOTIRTSA-N
• XLogP: 5.34
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.70
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(2R)-2-phenylmorpholin-4-yl]methyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(2R)-2-phenylmorpholin-4-yl]methyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067261) is [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(2R)-2-phenylmorpholin-4-yl]methyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(2R)-2-phenylmorpholin-4-yl]methyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(2R)-2-phenylmorpholin-4-yl]methyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1CN1CCO[C@H](c2ccccc2)C1.

What is the InChIKey of [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(2R)-2-phenylmorpholin-4-yl]methyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is OJNQGWZEEJUMLW-NLJOTIRTSA-N. The full InChI is InChI=1S/C31H38F2N3O6PS/c1-30(2,3)27(34-28(37)26-17-21-16-22(11-12-25(21)44-26)31(32,33)43(39,40)41)29(38)36-13-7-10-23(36)18-35-14-15-42-24(19-35)20-8-5-4-6-9-20/h4-6,8-9,11-12,16-17,23-24,27H,7,10,13-15,18-19H2,1-3H3,(H,34,37)(H2,39,40,41)/t23-,24-,27+/m0/s1.

What are the key properties of [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(2R)-2-phenylmorpholin-4-yl]methyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(2R)-2-phenylmorpholin-4-yl]methyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 649.70 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(2R)-2-phenylmorpholin-4-yl]methyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).