[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C31H36F2N3O6PS — CID 166594156

About [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-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-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 166594156) has the molecular formula C31H36F2N3O6PS and a molecular weight of 647.68 g/mol. Its IUPAC name is [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-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-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 166594156
• Molecular Formula: C31H36F2N3O6PS
• Molecular Weight: 647.68 g/mol
• Exact Mass: 647.20
• IUPAC Name: [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-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)N1CCc2ccccc2CC1
• InChI: InChI=1S/C31H36F2N3O6PS/c1-30(2,3)26(34-27(37)25-18-21-17-22(10-11-24(21)44-25)31(32,33)43(40,41)42)29(39)36-14-6-9-23(36)28(38)35-15-12-19-7-4-5-8-20(19)13-16-35/h4-5,7-8,10-11,17-18,23,26H,6,9,12-16H2,1-3H3,(H,34,37)(H2,40,41,42)/t23-,26+/m0/s1
• InChIKey: DXWIYFJWZGEVJW-JYFHCDHNSA-N
• XLogP: 4.89
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.68
LogP ≤ 5	4.89
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-oxo-1-[(2S)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-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-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 166594156) is [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-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-(1,2,4,5-tetrahydro-3-benzazepine-3-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-(1,2,4,5-tetrahydro-3-benzazepine-3-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)N1CCc2ccccc2CC1.

What is the InChIKey of [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is DXWIYFJWZGEVJW-JYFHCDHNSA-N. The full InChI is InChI=1S/C31H36F2N3O6PS/c1-30(2,3)26(34-27(37)25-18-21-17-22(10-11-24(21)44-25)31(32,33)43(40,41)42)29(39)36-14-6-9-23(36)28(38)35-15-12-19-7-4-5-8-20(19)13-16-35/h4-5,7-8,10-11,17-18,23,26H,6,9,12-16H2,1-3H3,(H,34,37)(H2,40,41,42)/t23-,26+/m0/s1.

What are the key properties of [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-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-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 647.68 g/mol, XLogP of 4.89, 6 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-oxo-1-[(2S)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 166594156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).