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

C31H37F2N4O7PS — CID 169067163

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

[[2-[[(2S)-1-[(2S,4S)-4-amino-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067163) has the molecular formula C31H37F2N4O7PS and a molecular weight of 678.70 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S,4S)-4-amino-2-[(2R)-2-phenylmorpholine-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,4S)-4-amino-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 169067163
• Molecular Formula: C31H37F2N4O7PS
• Molecular Weight: 678.70 g/mol
• Exact Mass: 678.21
• IUPAC Name: [[2-[[(2S)-1-[(2S,4S)-4-amino-2-[(2R)-2-phenylmorpholine-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)N1C[C@@H](N)C[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
• InChI: InChI=1S/C31H37F2N4O7PS/c1-30(2,3)26(35-27(38)25-14-19-13-20(9-10-24(19)46-25)31(32,33)45(41,42)43)29(40)37-16-21(34)15-22(37)28(39)36-11-12-44-23(17-36)18-7-5-4-6-8-18/h4-10,13-14,21-23,26H,11-12,15-17,34H2,1-3H3,(H,35,38)(H2,41,42,43)/t21-,22-,23-,26+/m0/s1
• InChIKey: UUNYQEVTTKVFKN-TUGCOKMYSA-N
• XLogP: 3.80
• TPSA: 162.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.70
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
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 [[2-[[(2S)-1-[(2S,4S)-4-amino-2-[(2R)-2-phenylmorpholine-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,4S)-4-amino-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067163) is [[2-[[(2S)-1-[(2S,4S)-4-amino-2-[(2R)-2-phenylmorpholine-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,4S)-4-amino-2-[(2R)-2-phenylmorpholine-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,4S)-4-amino-2-[(2R)-2-phenylmorpholine-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)N1C[C@@H](N)C[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1.

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

The InChIKey is UUNYQEVTTKVFKN-TUGCOKMYSA-N. The full InChI is InChI=1S/C31H37F2N4O7PS/c1-30(2,3)26(35-27(38)25-14-19-13-20(9-10-24(19)46-25)31(32,33)45(41,42)43)29(40)37-16-21(34)15-22(37)28(39)36-11-12-44-23(17-36)18-7-5-4-6-8-18/h4-10,13-14,21-23,26H,11-12,15-17,34H2,1-3H3,(H,35,38)(H2,41,42,43)/t21-,22-,23-,26+/m0/s1.

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

[[2-[[(2S)-1-[(2S,4S)-4-amino-2-[(2R)-2-phenylmorpholine-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 678.70 g/mol, XLogP of 3.80, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(2S)-1-[(2S,4S)-4-amino-2-[(2R)-2-phenylmorpholine-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 169067163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).