[[2-[[(2S)-3-(4-boronophenyl)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C34H35BF2N3O9PS — CID 169067161

About [[2-[[(2S)-3-(4-boronophenyl)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-3-(4-boronophenyl)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067161) has the molecular formula C34H35BF2N3O9PS and a molecular weight of 741.52 g/mol. Its IUPAC name is [[2-[[(2S)-3-(4-boronophenyl)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(2S)-3-(4-boronophenyl)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 169067161
• Molecular Formula: C34H35BF2N3O9PS
• Molecular Weight: 741.52 g/mol
• Exact Mass: 741.19
• IUPAC Name: [[2-[[(2S)-3-(4-boronophenyl)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: O=C(N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
• InChI: InChI=1S/C34H35BF2N3O9PS/c36-34(37,50(46,47)48)24-10-13-29-23(18-24)19-30(51-29)31(41)38-26(17-21-8-11-25(12-9-21)35(44)45)32(42)40-14-4-7-27(40)33(43)39-15-16-49-28(20-39)22-5-2-1-3-6-22/h1-3,5-6,8-13,18-19,26-28,44-45H,4,7,14-17,20H2,(H,38,41)(H2,46,47,48)/t26-,27-,28-/m0/s1
• InChIKey: QGRDLQGLIQOUKH-KCHLEUMXSA-N
• XLogP: 2.74
• TPSA: 176.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.52
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S)-3-(4-boronophenyl)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(2S)-3-(4-boronophenyl)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067161) is [[2-[[(2S)-3-(4-boronophenyl)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(2S)-3-(4-boronophenyl)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(2S)-3-(4-boronophenyl)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is O=C(N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1.

What is the InChIKey of [[2-[[(2S)-3-(4-boronophenyl)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is QGRDLQGLIQOUKH-KCHLEUMXSA-N. The full InChI is InChI=1S/C34H35BF2N3O9PS/c36-34(37,50(46,47)48)24-10-13-29-23(18-24)19-30(51-29)31(41)38-26(17-21-8-11-25(12-9-21)35(44)45)32(42)40-14-4-7-27(40)33(43)39-15-16-49-28(20-39)22-5-2-1-3-6-22/h1-3,5-6,8-13,18-19,26-28,44-45H,4,7,14-17,20H2,(H,38,41)(H2,46,47,48)/t26-,27-,28-/m0/s1.

What are the key properties of [[2-[[(2S)-3-(4-boronophenyl)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(2S)-3-(4-boronophenyl)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 741.52 g/mol, XLogP of 2.74, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(2S)-3-(4-boronophenyl)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).