[[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-(1,4-oxazepane-4-carbonyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C26H34F2N3O7PS — CID 166594159

About [[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-(1,4-oxazepane-4-carbonyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-(1,4-oxazepane-4-carbonyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 166594159) has the molecular formula C26H34F2N3O7PS and a molecular weight of 601.61 g/mol. Its IUPAC name is [[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-(1,4-oxazepane-4-carbonyl)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-(1,4-oxazepane-4-carbonyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 166594159
• Molecular Formula: C26H34F2N3O7PS
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.18
• IUPAC Name: [[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-(1,4-oxazepane-4-carbonyl)pyrrolidin-1-yl]-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)N1CCCOCC1
• InChI: InChI=1S/C26H34F2N3O7PS/c1-25(2,3)21(24(34)31-10-4-6-18(31)23(33)30-9-5-12-38-13-11-30)29-22(32)20-15-16-14-17(7-8-19(16)40-20)26(27,28)39(35,36)37/h7-8,14-15,18,21H,4-6,9-13H2,1-3H3,(H,29,32)(H2,35,36,37)/t18-,21+/m0/s1
• InChIKey: KJOYTMCBWBLEPH-GHTZIAJQSA-N
• XLogP: 3.51
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	3.51
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)-3,3-dimethyl-1-[(2S)-2-(1,4-oxazepane-4-carbonyl)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-(1,4-oxazepane-4-carbonyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 166594159) is [[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-(1,4-oxazepane-4-carbonyl)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-(1,4-oxazepane-4-carbonyl)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-(1,4-oxazepane-4-carbonyl)pyrrolidin-1-yl]-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)N1CCCOCC1.

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

The InChIKey is KJOYTMCBWBLEPH-GHTZIAJQSA-N. The full InChI is InChI=1S/C26H34F2N3O7PS/c1-25(2,3)21(24(34)31-10-4-6-18(31)23(33)30-9-5-12-38-13-11-30)29-22(32)20-15-16-14-17(7-8-19(16)40-20)26(27,28)39(35,36)37/h7-8,14-15,18,21H,4-6,9-13H2,1-3H3,(H,29,32)(H2,35,36,37)/t18-,21+/m0/s1.

What are the key properties of [[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-(1,4-oxazepane-4-carbonyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-(1,4-oxazepane-4-carbonyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 601.61 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-(1,4-oxazepane-4-carbonyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 166594159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).