[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S,4R)-4-phenoxy-2-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C36H35F2N4O7PS2 — CID 169067021

About [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S,4R)-4-phenoxy-2-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S,4R)-4-phenoxy-2-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067021) has the molecular formula C36H35F2N4O7PS2 and a molecular weight of 768.80 g/mol. Its IUPAC name is [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S,4R)-4-phenoxy-2-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]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,4R)-4-phenoxy-2-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 169067021
• Molecular Formula: C36H35F2N4O7PS2
• Molecular Weight: 768.80 g/mol
• Exact Mass: 768.17
• IUPAC Name: [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S,4R)-4-phenoxy-2-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]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)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)Nc1ncc(-c2ccccc2)s1
• InChI: InChI=1S/C36H35F2N4O7PS2/c1-35(2,3)30(40-32(44)28-17-22-16-23(14-15-27(22)51-28)36(37,38)50(46,47)48)33(45)42-20-25(49-24-12-8-5-9-13-24)18-26(42)31(43)41-34-39-19-29(52-34)21-10-6-4-7-11-21/h4-17,19,25-26,30H,18,20H2,1-3H3,(H,40,44)(H,39,41,43)(H2,46,47,48)/t25-,26+,30-/m1/s1
• InChIKey: VWLIXTXPDVNQKW-DIIXFEDBSA-N
• XLogP: 7.08
• TPSA: 158.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.80
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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,4R)-4-phenoxy-2-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]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,4R)-4-phenoxy-2-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067021) is [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S,4R)-4-phenoxy-2-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]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,4R)-4-phenoxy-2-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]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,4R)-4-phenoxy-2-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]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)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)Nc1ncc(-c2ccccc2)s1.

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

The InChIKey is VWLIXTXPDVNQKW-DIIXFEDBSA-N. The full InChI is InChI=1S/C36H35F2N4O7PS2/c1-35(2,3)30(40-32(44)28-17-22-16-23(14-15-27(22)51-28)36(37,38)50(46,47)48)33(45)42-20-25(49-24-12-8-5-9-13-24)18-26(42)31(43)41-34-39-19-29(52-34)21-10-6-4-7-11-21/h4-17,19,25-26,30H,18,20H2,1-3H3,(H,40,44)(H,39,41,43)(H2,46,47,48)/t25-,26+,30-/m1/s1.

What are the key properties of [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S,4R)-4-phenoxy-2-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S,4R)-4-phenoxy-2-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 768.80 g/mol, XLogP of 7.08, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S,4R)-4-phenoxy-2-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).