[[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C28H32F2N3O6PS — CID 166594154

About [[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 166594154) has the molecular formula C28H32F2N3O6PS and a molecular weight of 607.62 g/mol. Its IUPAC name is [[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 166594154
• Molecular Formula: C28H32F2N3O6PS
• Molecular Weight: 607.62 g/mol
• Exact Mass: 607.17
• IUPAC Name: [[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C28H32F2N3O6PS/c1-27(2,3)23(26(36)33-14-8-11-20(33)25(35)32(4)19-9-6-5-7-10-19)31-24(34)22-16-17-15-18(12-13-21(17)41-22)28(29,30)40(37,38)39/h5-7,9-10,12-13,15-16,20,23H,8,11,14H2,1-4H3,(H,31,34)(H2,37,38,39)/t20-,23+/m0/s1
• InChIKey: DVYZDUKKUVGSQO-NZQKXSOJSA-N
• XLogP: 4.93
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.62
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
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)-3,3-dimethyl-1-[(2S)-2-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 166594154) is [[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccccc1.

What is the InChIKey of [[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is DVYZDUKKUVGSQO-NZQKXSOJSA-N. The full InChI is InChI=1S/C28H32F2N3O6PS/c1-27(2,3)23(26(36)33-14-8-11-20(33)25(35)32(4)19-9-6-5-7-10-19)31-24(34)22-16-17-15-18(12-13-21(17)41-22)28(29,30)40(37,38)39/h5-7,9-10,12-13,15-16,20,23H,8,11,14H2,1-4H3,(H,31,34)(H2,37,38,39)/t20-,23+/m0/s1.

What are the key properties of [[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 607.62 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 166594154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).