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

C30H30F2N3O7PS — CID 169067158

About [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]pent-4-yn-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]pent-4-yn-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (PubChem CID 169067158) has the molecular formula C30H30F2N3O7PS and a molecular weight of 645.62 g/mol. Its IUPAC name is [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]pent-4-yn-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]pent-4-yn-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
• PubChem CID: 169067158
• Molecular Formula: C30H30F2N3O7PS
• Molecular Weight: 645.62 g/mol
• Exact Mass: 645.15
• IUPAC Name: [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]pent-4-yn-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
• SMILES: C#CC[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
• InChI: InChI=1S/C30H30F2N3O7PS/c1-2-7-22(33-27(36)26-17-20-16-21(11-12-25(20)44-26)30(31,32)43(39,40)41)28(37)35-13-6-10-23(35)29(38)34-14-15-42-24(18-34)19-8-4-3-5-9-19/h1,3-5,8-9,11-12,16-17,22-24H,6-7,10,13-15,18H2,(H,33,36)(H2,39,40,41)/t22-,23-,24-/m0/s1
• InChIKey: QOWXVEFWXJJOKI-HJOGWXRNSA-N
• XLogP: 3.84
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.62
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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]pent-4-yn-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]pent-4-yn-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (CID 169067158) is [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]pent-4-yn-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]pent-4-yn-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]pent-4-yn-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is C#CC[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1.

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

The InChIKey is QOWXVEFWXJJOKI-HJOGWXRNSA-N. The full InChI is InChI=1S/C30H30F2N3O7PS/c1-2-7-22(33-27(36)26-17-20-16-21(11-12-25(20)44-26)30(31,32)43(39,40)41)28(37)35-13-6-10-23(35)29(38)34-14-15-42-24(18-34)19-8-4-3-5-9-19/h1,3-5,8-9,11-12,16-17,22-24H,6-7,10,13-15,18H2,(H,33,36)(H2,39,40,41)/t22-,23-,24-/m0/s1.

What are the key properties of [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]pent-4-yn-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]pent-4-yn-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid has a molecular weight of 645.62 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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]pent-4-yn-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is sourced from PubChem (CID 169067158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).