[[2-[[(2S)-1-[(2S)-2-[(3aS,6aS)-1-(4-fluorobenzoyl)-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

C34H38F3N4O7PS — CID 169067031

About [[2-[[(2S)-1-[(2S)-2-[(3aS,6aS)-1-(4-fluorobenzoyl)-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-(4-fluorobenzoyl)-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 169067031) has the molecular formula C34H38F3N4O7PS and a molecular weight of 734.73 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S)-2-[(3aS,6aS)-1-(4-fluorobenzoyl)-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-(4-fluorobenzoyl)-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: 169067031
• Molecular Formula: C34H38F3N4O7PS
• Molecular Weight: 734.73 g/mol
• Exact Mass: 734.22
• IUPAC Name: [[2-[[(2S)-1-[(2S)-2-[(3aS,6aS)-1-(4-fluorobenzoyl)-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: CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1C[C@@H]2CCN(C(=O)c3ccc(F)cc3)[C@@H]2C1
• InChI: InChI=1S/C34H38F3N4O7PS/c1-33(2,3)28(38-29(42)27-16-21-15-22(8-11-26(21)50-27)34(36,37)49(46,47)48)32(45)40-13-4-5-24(40)31(44)39-17-20-12-14-41(25(20)18-39)30(43)19-6-9-23(35)10-7-19/h6-11,15-16,20,24-25,28H,4-5,12-14,17-18H2,1-3H3,(H,38,42)(H2,46,47,48)/t20-,24-,25+,28+/m0/s1
• InChIKey: RZGCCRIDILZROL-NTLIZPEUSA-N
• XLogP: 4.78
• TPSA: 147.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.73
LogP ≤ 5	4.78
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-(4-fluorobenzoyl)-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-(4-fluorobenzoyl)-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 169067031) is [[2-[[(2S)-1-[(2S)-2-[(3aS,6aS)-1-(4-fluorobenzoyl)-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-(4-fluorobenzoyl)-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-(4-fluorobenzoyl)-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 CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1C[C@@H]2CCN(C(=O)c3ccc(F)cc3)[C@@H]2C1.

What is the InChIKey of [[2-[[(2S)-1-[(2S)-2-[(3aS,6aS)-1-(4-fluorobenzoyl)-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 RZGCCRIDILZROL-NTLIZPEUSA-N. The full InChI is InChI=1S/C34H38F3N4O7PS/c1-33(2,3)28(38-29(42)27-16-21-15-22(8-11-26(21)50-27)34(36,37)49(46,47)48)32(45)40-13-4-5-24(40)31(44)39-17-20-12-14-41(25(20)18-39)30(43)19-6-9-23(35)10-7-19/h6-11,15-16,20,24-25,28H,4-5,12-14,17-18H2,1-3H3,(H,38,42)(H2,46,47,48)/t20-,24-,25+,28+/m0/s1.

What are the key properties of [[2-[[(2S)-1-[(2S)-2-[(3aS,6aS)-1-(4-fluorobenzoyl)-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-(4-fluorobenzoyl)-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 734.73 g/mol, XLogP of 4.78, 7 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-(4-fluorobenzoyl)-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 169067031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).