[difluoro-[2-[[(2S)-3-(1-methylpiperidin-4-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

C34H41F2N4O7PS — CID 169067049

About [difluoro-[2-[[(2S)-3-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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 169067049) has the molecular formula C34H41F2N4O7PS and a molecular weight of 718.76 g/mol. Its IUPAC name is [difluoro-[2-[[(2S)-3-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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: 169067049
• Molecular Formula: C34H41F2N4O7PS
• Molecular Weight: 718.76 g/mol
• Exact Mass: 718.24
• IUPAC Name: [difluoro-[2-[[(2S)-3-(1-methylpiperidin-4-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: CN1CCC(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/C34H41F2N4O7PS/c1-38-14-11-22(12-15-38)18-26(37-31(41)30-20-24-19-25(9-10-29(24)49-30)34(35,36)48(44,45)46)32(42)40-13-5-8-27(40)33(43)39-16-17-47-28(21-39)23-6-3-2-4-7-23/h2-4,6-7,9-10,19-20,22,26-28H,5,8,11-18,21H2,1H3,(H,37,41)(H2,44,45,46)/t26-,27-,28-/m0/s1
• InChIKey: HWYTYZDPOPBQRF-KCHLEUMXSA-N
• XLogP: 4.55
• TPSA: 139.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.76
LogP ≤ 5	4.55
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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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 169067049) is [difluoro-[2-[[(2S)-3-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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 CN1CCC(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-(1-methylpiperidin-4-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 HWYTYZDPOPBQRF-KCHLEUMXSA-N. The full InChI is InChI=1S/C34H41F2N4O7PS/c1-38-14-11-22(12-15-38)18-26(37-31(41)30-20-24-19-25(9-10-29(24)49-30)34(35,36)48(44,45)46)32(42)40-13-5-8-27(40)33(43)39-16-17-47-28(21-39)23-6-3-2-4-7-23/h2-4,6-7,9-10,19-20,22,26-28H,5,8,11-18,21H2,1H3,(H,37,41)(H2,44,45,46)/t26-,27-,28-/m0/s1.

What are the key properties of [difluoro-[2-[[(2S)-3-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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 718.76 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [difluoro-[2-[[(2S)-3-(1-methylpiperidin-4-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 169067049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).