[difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-piperidin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

C33H39F2N4O7PS — CID 169067268

About [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-piperidin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

[difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-piperidin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (PubChem CID 169067268) has the molecular formula C33H39F2N4O7PS and a molecular weight of 704.73 g/mol. Its IUPAC name is [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-piperidin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

Molecular Properties

• Compound Name: [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-piperidin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
• PubChem CID: 169067268
• Molecular Formula: C33H39F2N4O7PS
• Molecular Weight: 704.73 g/mol
• Exact Mass: 704.22
• IUPAC Name: [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-piperidin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
• SMILES: O=C(N[C@@H](CC1CCNCC1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
• InChI: InChI=1S/C33H39F2N4O7PS/c34-33(35,47(43,44)45)24-8-9-28-23(18-24)19-29(48-28)30(40)37-25(17-21-10-12-36-13-11-21)31(41)39-14-4-7-26(39)32(42)38-15-16-46-27(20-38)22-5-2-1-3-6-22/h1-3,5-6,8-9,18-19,21,25-27,36H,4,7,10-17,20H2,(H,37,40)(H2,43,44,45)/t25-,26-,27-/m0/s1
• InChIKey: GUROSBRPOITYPE-QKDODKLFSA-N
• XLogP: 4.21
• TPSA: 148.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.73
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-piperidin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (CID 169067268) is [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-piperidin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

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

The canonical SMILES for [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-piperidin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is O=C(N[C@@H](CC1CCNCC1)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 [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-piperidin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

The InChIKey is GUROSBRPOITYPE-QKDODKLFSA-N. The full InChI is InChI=1S/C33H39F2N4O7PS/c34-33(35,47(43,44)45)24-8-9-28-23(18-24)19-29(48-28)30(40)37-25(17-21-10-12-36-13-11-21)31(41)39-14-4-7-26(39)32(42)38-15-16-46-27(20-38)22-5-2-1-3-6-22/h1-3,5-6,8-9,18-19,21,25-27,36H,4,7,10-17,20H2,(H,37,40)(H2,43,44,45)/t25-,26-,27-/m0/s1.

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

[difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-piperidin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid has a molecular weight of 704.73 g/mol, XLogP of 4.21, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-piperidin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is sourced from PubChem (CID 169067268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).