[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C31H36F2N3O7PS — CID 169067035

About [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067035) has the molecular formula C31H36F2N3O7PS and a molecular weight of 663.68 g/mol. Its IUPAC name is [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 169067035
• Molecular Formula: C31H36F2N3O7PS
• Molecular Weight: 663.68 g/mol
• Exact Mass: 663.20
• IUPAC Name: [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC[C@@H]1c1ccccc1
• InChI: InChI=1S/C31H36F2N3O7PS/c1-30(2,3)26(34-27(37)25-17-20-16-21(11-12-24(20)45-25)31(32,33)44(40,41)42)29(39)35-13-7-10-22(35)28(38)36-14-15-43-18-23(36)19-8-5-4-6-9-19/h4-6,8-9,11-12,16-17,22-23,26H,7,10,13-15,18H2,1-3H3,(H,34,37)(H2,40,41,42)/t22-,23+,26+/m0/s1
• InChIKey: GPBQJOVGGZYZGG-PPJWLVRDSA-N
• XLogP: 4.86
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.68
LogP ≤ 5	4.86
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 [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067035) is [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC[C@@H]1c1ccccc1.

What is the InChIKey of [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is GPBQJOVGGZYZGG-PPJWLVRDSA-N. The full InChI is InChI=1S/C31H36F2N3O7PS/c1-30(2,3)26(34-27(37)25-17-20-16-21(11-12-24(20)45-25)31(32,33)44(40,41)42)29(39)35-13-7-10-22(35)28(38)36-14-15-43-18-23(36)19-8-5-4-6-9-19/h4-6,8-9,11-12,16-17,22-23,26H,7,10,13-15,18H2,1-3H3,(H,34,37)(H2,40,41,42)/t22-,23+,26+/m0/s1.

What are the key properties of [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 663.68 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).