[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperazine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C31H37F2N4O6PS — CID 169067162

About [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperazine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperazine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067162) has the molecular formula C31H37F2N4O6PS and a molecular weight of 662.70 g/mol. Its IUPAC name is [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperazine-1-carbonyl]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-[(3S)-3-phenylpiperazine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 169067162
• Molecular Formula: C31H37F2N4O6PS
• Molecular Weight: 662.70 g/mol
• Exact Mass: 662.21
• IUPAC Name: [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperazine-1-carbonyl]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]1C(=O)N1CCN[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C31H37F2N4O6PS/c1-30(2,3)26(35-27(38)25-17-20-16-21(11-12-24(20)45-25)31(32,33)44(41,42)43)29(40)37-14-7-10-23(37)28(39)36-15-13-34-22(18-36)19-8-5-4-6-9-19/h4-6,8-9,11-12,16-17,22-23,26,34H,7,10,13-15,18H2,1-3H3,(H,35,38)(H2,41,42,43)/t22-,23+,26-/m1/s1
• InChIKey: QMWFWPWZANQXJF-MVERNJQCSA-N
• XLogP: 4.44
• TPSA: 139.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.70
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
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-[(3S)-3-phenylpiperazine-1-carbonyl]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-[(3S)-3-phenylpiperazine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067162) is [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperazine-1-carbonyl]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-[(3S)-3-phenylpiperazine-1-carbonyl]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-[(3S)-3-phenylpiperazine-1-carbonyl]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]1C(=O)N1CCN[C@@H](c2ccccc2)C1.

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

The InChIKey is QMWFWPWZANQXJF-MVERNJQCSA-N. The full InChI is InChI=1S/C31H37F2N4O6PS/c1-30(2,3)26(35-27(38)25-17-20-16-21(11-12-24(20)45-25)31(32,33)44(41,42)43)29(40)37-14-7-10-23(37)28(39)36-15-13-34-22(18-36)19-8-5-4-6-9-19/h4-6,8-9,11-12,16-17,22-23,26,34H,7,10,13-15,18H2,1-3H3,(H,35,38)(H2,41,42,43)/t22-,23+,26-/m1/s1.

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

[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperazine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 662.70 g/mol, XLogP of 4.44, 7 rotatable bonds, 4 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-[(3S)-3-phenylpiperazine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).