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

C24H31F2N2O8PS — CID 170209523

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

[[2-[[(2S)-1-[(3S)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 170209523) has the molecular formula C24H31F2N2O8PS and a molecular weight of 576.56 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(3S)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(2S)-1-[(3S)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 170209523
• Molecular Formula: C24H31F2N2O8PS
• Molecular Weight: 576.56 g/mol
• Exact Mass: 576.15
• IUPAC Name: [[2-[[(2S)-1-[(3S)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: CCOC(=O)CO[C@H]1CCN(C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C(C)(C)C)C1
• InChI: InChI=1S/C24H31F2N2O8PS/c1-5-35-19(29)13-36-16-8-9-28(12-16)22(31)20(23(2,3)4)27-21(30)18-11-14-10-15(6-7-17(14)38-18)24(25,26)37(32,33)34/h6-7,10-11,16,20H,5,8-9,12-13H2,1-4H3,(H,27,30)(H2,32,33,34)/t16-,20+/m0/s1
• InChIKey: GHUKSPLEDUVOFU-OXJNMPFZSA-N
• XLogP: 3.45
• TPSA: 142.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.56
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S)-1-[(3S)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(2S)-1-[(3S)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 170209523) is [[2-[[(2S)-1-[(3S)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

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

The canonical SMILES for [[2-[[(2S)-1-[(3S)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is CCOC(=O)CO[C@H]1CCN(C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C(C)(C)C)C1.

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

The InChIKey is GHUKSPLEDUVOFU-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H31F2N2O8PS/c1-5-35-19(29)13-36-16-8-9-28(12-16)22(31)20(23(2,3)4)27-21(30)18-11-14-10-15(6-7-17(14)38-18)24(25,26)37(32,33)34/h6-7,10-11,16,20H,5,8-9,12-13H2,1-4H3,(H,27,30)(H2,32,33,34)/t16-,20+/m0/s1.

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

[[2-[[(2S)-1-[(3S)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 576.56 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(2S)-1-[(3S)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 170209523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).