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

C32H37F2N4O7PS — CID 169067098

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

[difluoro-[2-[[(1S)-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-1-piperidin-4-ylethyl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (PubChem CID 169067098) has the molecular formula C32H37F2N4O7PS and a molecular weight of 690.71 g/mol. Its IUPAC name is [difluoro-[2-[[(1S)-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-1-piperidin-4-ylethyl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

Molecular Properties

• Compound Name: [difluoro-[2-[[(1S)-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-1-piperidin-4-ylethyl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
• PubChem CID: 169067098
• Molecular Formula: C32H37F2N4O7PS
• Molecular Weight: 690.71 g/mol
• Exact Mass: 690.21
• IUPAC Name: [difluoro-[2-[[(1S)-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-1-piperidin-4-ylethyl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
• SMILES: O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1)C1CCNCC1)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
• InChI: InChI=1S/C32H37F2N4O7PS/c33-32(34,46(42,43)44)23-8-9-26-22(17-23)18-27(47-26)29(39)36-28(21-10-12-35-13-11-21)31(41)38-14-4-7-24(38)30(40)37-15-16-45-25(19-37)20-5-2-1-3-6-20/h1-3,5-6,8-9,17-18,21,24-25,28,35H,4,7,10-16,19H2,(H,36,39)(H2,42,43,44)/t24-,25-,28-/m0/s1
• InChIKey: LIPYJHVOMRSVSP-VBOOUTDYSA-N
• XLogP: 3.82
• TPSA: 148.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.71
LogP ≤ 5	3.82
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-[[(1S)-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-1-piperidin-4-ylethyl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

The IUPAC name of [difluoro-[2-[[(1S)-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-1-piperidin-4-ylethyl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (CID 169067098) is [difluoro-[2-[[(1S)-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-1-piperidin-4-ylethyl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

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

The canonical SMILES for [difluoro-[2-[[(1S)-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-1-piperidin-4-ylethyl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1)C1CCNCC1)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1.

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

The InChIKey is LIPYJHVOMRSVSP-VBOOUTDYSA-N. The full InChI is InChI=1S/C32H37F2N4O7PS/c33-32(34,46(42,43)44)23-8-9-26-22(17-23)18-27(47-26)29(39)36-28(21-10-12-35-13-11-21)31(41)38-14-4-7-24(38)30(40)37-15-16-45-25(19-37)20-5-2-1-3-6-20/h1-3,5-6,8-9,17-18,21,24-25,28,35H,4,7,10-16,19H2,(H,36,39)(H2,42,43,44)/t24-,25-,28-/m0/s1.

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

[difluoro-[2-[[(1S)-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-1-piperidin-4-ylethyl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid has a molecular weight of 690.71 g/mol, XLogP of 3.82, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [difluoro-[2-[[(1S)-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-1-piperidin-4-ylethyl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is sourced from PubChem (CID 169067098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).