[[2-[[(2S)-1-[(2S)-2-[(3aS,6aS)-1-pentanoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C32H43F2N4O7PS — CID 169067225

About [[2-[[(2S)-1-[(2S)-2-[(3aS,6aS)-1-pentanoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-1-[(2S)-2-[(3aS,6aS)-1-pentanoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067225) has the molecular formula C32H43F2N4O7PS and a molecular weight of 696.75 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S)-2-[(3aS,6aS)-1-pentanoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]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-[(2S)-2-[(3aS,6aS)-1-pentanoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 169067225
• Molecular Formula: C32H43F2N4O7PS
• Molecular Weight: 696.75 g/mol
• Exact Mass: 696.26
• IUPAC Name: [[2-[[(2S)-1-[(2S)-2-[(3aS,6aS)-1-pentanoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: CCCCC(=O)N1CC[C@H]2CN(C(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4s3)C(C)(C)C)C[C@H]21
• InChI: InChI=1S/C32H43F2N4O7PS/c1-5-6-9-26(39)37-14-12-19-17-36(18-23(19)37)29(41)22-8-7-13-38(22)30(42)27(31(2,3)4)35-28(40)25-16-20-15-21(10-11-24(20)47-25)32(33,34)46(43,44)45/h10-11,15-16,19,22-23,27H,5-9,12-14,17-18H2,1-4H3,(H,35,40)(H2,43,44,45)/t19-,22-,23+,27+/m0/s1
• InChIKey: BDPWBVWIIIKZHJ-ZQZZXFAYSA-N
• XLogP: 4.51
• TPSA: 147.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.75
LogP ≤ 5	4.51
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)-1-[(2S)-2-[(3aS,6aS)-1-pentanoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]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-[(2S)-2-[(3aS,6aS)-1-pentanoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067225) is [[2-[[(2S)-1-[(2S)-2-[(3aS,6aS)-1-pentanoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]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-[(2S)-2-[(3aS,6aS)-1-pentanoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]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-[(2S)-2-[(3aS,6aS)-1-pentanoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is CCCCC(=O)N1CC[C@H]2CN(C(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4s3)C(C)(C)C)C[C@H]21.

What is the InChIKey of [[2-[[(2S)-1-[(2S)-2-[(3aS,6aS)-1-pentanoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is BDPWBVWIIIKZHJ-ZQZZXFAYSA-N. The full InChI is InChI=1S/C32H43F2N4O7PS/c1-5-6-9-26(39)37-14-12-19-17-36(18-23(19)37)29(41)22-8-7-13-38(22)30(42)27(31(2,3)4)35-28(40)25-16-20-15-21(10-11-24(20)47-25)32(33,34)46(43,44)45/h10-11,15-16,19,22-23,27H,5-9,12-14,17-18H2,1-4H3,(H,35,40)(H2,43,44,45)/t19-,22-,23+,27+/m0/s1.

What are the key properties of [[2-[[(2S)-1-[(2S)-2-[(3aS,6aS)-1-pentanoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(2S)-1-[(2S)-2-[(3aS,6aS)-1-pentanoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 696.75 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(2S)-1-[(2S)-2-[(3aS,6aS)-1-pentanoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).