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

C32H38F2N3O7PS — CID 169067137

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

[[2-[[(2S)-1-[(2S)-2-(2-benzylmorpholine-4-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067137) has the molecular formula C32H38F2N3O7PS and a molecular weight of 677.71 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S)-2-(2-benzylmorpholine-4-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(2S)-1-[(2S)-2-(2-benzylmorpholine-4-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 169067137
• Molecular Formula: C32H38F2N3O7PS
• Molecular Weight: 677.71 g/mol
• Exact Mass: 677.21
• IUPAC Name: [[2-[[(2S)-1-[(2S)-2-(2-benzylmorpholine-4-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-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(Cc2ccccc2)C1
• InChI: InChI=1S/C32H38F2N3O7PS/c1-31(2,3)27(35-28(38)26-18-21-17-22(11-12-25(21)46-26)32(33,34)45(41,42)43)30(40)37-13-7-10-24(37)29(39)36-14-15-44-23(19-36)16-20-8-5-4-6-9-20/h4-6,8-9,11-12,17-18,23-24,27H,7,10,13-16,19H2,1-3H3,(H,35,38)(H2,41,42,43)/t23?,24-,27+/m0/s1
• InChIKey: HNOCXVZGMZEJFD-BQYSROJOSA-N
• XLogP: 4.73
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.71
LogP ≤ 5	4.73
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)-1-[(2S)-2-(2-benzylmorpholine-4-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(2S)-1-[(2S)-2-(2-benzylmorpholine-4-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067137) is [[2-[[(2S)-1-[(2S)-2-(2-benzylmorpholine-4-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

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

The canonical SMILES for [[2-[[(2S)-1-[(2S)-2-(2-benzylmorpholine-4-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-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(Cc2ccccc2)C1.

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

The InChIKey is HNOCXVZGMZEJFD-BQYSROJOSA-N. The full InChI is InChI=1S/C32H38F2N3O7PS/c1-31(2,3)27(35-28(38)26-18-21-17-22(11-12-25(21)46-26)32(33,34)45(41,42)43)30(40)37-13-7-10-24(37)29(39)36-14-15-44-23(19-36)16-20-8-5-4-6-9-20/h4-6,8-9,11-12,17-18,23-24,27H,7,10,13-16,19H2,1-3H3,(H,35,38)(H2,41,42,43)/t23?,24-,27+/m0/s1.

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

[[2-[[(2S)-1-[(2S)-2-(2-benzylmorpholine-4-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 677.71 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(2S)-1-[(2S)-2-(2-benzylmorpholine-4-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).