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

C38H36F2N3O7PS — CID 169067174

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

[difluoro-[2-[[(2S)-3-naphthalen-2-yl-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (PubChem CID 169067174) has the molecular formula C38H36F2N3O7PS and a molecular weight of 747.76 g/mol. Its IUPAC name is [difluoro-[2-[[(2S)-3-naphthalen-2-yl-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

Molecular Properties

• Compound Name: [difluoro-[2-[[(2S)-3-naphthalen-2-yl-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
• PubChem CID: 169067174
• Molecular Formula: C38H36F2N3O7PS
• Molecular Weight: 747.76 g/mol
• Exact Mass: 747.20
• IUPAC Name: [difluoro-[2-[[(2S)-3-naphthalen-2-yl-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
• SMILES: O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
• InChI: InChI=1S/C38H36F2N3O7PS/c39-38(40,51(47,48)49)29-14-15-33-28(21-29)22-34(52-33)35(44)41-30(20-24-12-13-25-7-4-5-10-27(25)19-24)36(45)43-16-6-11-31(43)37(46)42-17-18-50-32(23-42)26-8-2-1-3-9-26/h1-5,7-10,12-15,19,21-22,30-32H,6,11,16-18,20,23H2,(H,41,44)(H2,47,48,49)/t30-,31-,32-/m0/s1
• InChIKey: WNMNNIGALNFIOZ-CPCREDONSA-N
• XLogP: 6.21
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.76
LogP ≤ 5	6.21
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 [difluoro-[2-[[(2S)-3-naphthalen-2-yl-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

The IUPAC name of [difluoro-[2-[[(2S)-3-naphthalen-2-yl-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (CID 169067174) is [difluoro-[2-[[(2S)-3-naphthalen-2-yl-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

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

The canonical SMILES for [difluoro-[2-[[(2S)-3-naphthalen-2-yl-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is O=C(N[C@@H](Cc1ccc2ccccc2c1)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)-3-naphthalen-2-yl-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

The InChIKey is WNMNNIGALNFIOZ-CPCREDONSA-N. The full InChI is InChI=1S/C38H36F2N3O7PS/c39-38(40,51(47,48)49)29-14-15-33-28(21-29)22-34(52-33)35(44)41-30(20-24-12-13-25-7-4-5-10-27(25)19-24)36(45)43-16-6-11-31(43)37(46)42-17-18-50-32(23-42)26-8-2-1-3-9-26/h1-5,7-10,12-15,19,21-22,30-32H,6,11,16-18,20,23H2,(H,41,44)(H2,47,48,49)/t30-,31-,32-/m0/s1.

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

[difluoro-[2-[[(2S)-3-naphthalen-2-yl-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid has a molecular weight of 747.76 g/mol, XLogP of 6.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [difluoro-[2-[[(2S)-3-naphthalen-2-yl-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is sourced from PubChem (CID 169067174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).