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

C35H36F2N3O8PS — CID 169067186

About [difluoro-[2-[[(2S)-3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 169067186) has the molecular formula C35H36F2N3O8PS and a molecular weight of 727.72 g/mol. Its IUPAC name is [difluoro-[2-[[(2S)-3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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: 169067186
• Molecular Formula: C35H36F2N3O8PS
• Molecular Weight: 727.72 g/mol
• Exact Mass: 727.19
• IUPAC Name: [difluoro-[2-[[(2S)-3-(4-methoxyphenyl)-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: COc1ccc(C[C@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C(=O)N2CCC[C@H]2C(=O)N2CCO[C@H](c3ccccc3)C2)cc1
• InChI: InChI=1S/C35H36F2N3O8PS/c1-47-26-12-9-22(10-13-26)18-27(38-32(41)31-20-24-19-25(11-14-30(24)50-31)35(36,37)49(44,45)46)33(42)40-15-5-8-28(40)34(43)39-16-17-48-29(21-39)23-6-3-2-4-7-23/h2-4,6-7,9-14,19-20,27-29H,5,8,15-18,21H2,1H3,(H,38,41)(H2,44,45,46)/t27-,28-,29-/m0/s1
• InChIKey: BLEFHVCSGRIQEP-AWCRTANDSA-N
• XLogP: 5.07
• TPSA: 145.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.72
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
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)-3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 169067186) is [difluoro-[2-[[(2S)-3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 COc1ccc(C[C@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C(=O)N2CCC[C@H]2C(=O)N2CCO[C@H](c3ccccc3)C2)cc1.

What is the InChIKey of [difluoro-[2-[[(2S)-3-(4-methoxyphenyl)-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 BLEFHVCSGRIQEP-AWCRTANDSA-N. The full InChI is InChI=1S/C35H36F2N3O8PS/c1-47-26-12-9-22(10-13-26)18-27(38-32(41)31-20-24-19-25(11-14-30(24)50-31)35(36,37)49(44,45)46)33(42)40-15-5-8-28(40)34(43)39-16-17-48-29(21-39)23-6-3-2-4-7-23/h2-4,6-7,9-14,19-20,27-29H,5,8,15-18,21H2,1H3,(H,38,41)(H2,44,45,46)/t27-,28-,29-/m0/s1.

What are the key properties of [difluoro-[2-[[(2S)-3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 727.72 g/mol, XLogP of 5.07, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [difluoro-[2-[[(2S)-3-(4-methoxyphenyl)-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 169067186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).