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

C33H40F2N3O7PS — CID 169067164

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

[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]azepan-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067164) has the molecular formula C33H40F2N3O7PS and a molecular weight of 691.73 g/mol. Its IUPAC name is [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]azepan-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-[(2R)-2-phenylmorpholine-4-carbonyl]azepan-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 169067164
• Molecular Formula: C33H40F2N3O7PS
• Molecular Weight: 691.73 g/mol
• Exact Mass: 691.23
• IUPAC Name: [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]azepan-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)N1CCCCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
• InChI: InChI=1S/C33H40F2N3O7PS/c1-32(2,3)28(36-29(39)27-19-22-18-23(13-14-26(22)47-27)33(34,35)46(42,43)44)31(41)38-15-9-5-8-12-24(38)30(40)37-16-17-45-25(20-37)21-10-6-4-7-11-21/h4,6-7,10-11,13-14,18-19,24-25,28H,5,8-9,12,15-17,20H2,1-3H3,(H,36,39)(H2,42,43,44)/t24-,25-,28+/m0/s1
• InChIKey: YIBMJLGZZKBUNJ-PNIUZAESSA-N
• XLogP: 5.64
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.73
LogP ≤ 5	5.64
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-[(2R)-2-phenylmorpholine-4-carbonyl]azepan-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-[(2R)-2-phenylmorpholine-4-carbonyl]azepan-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067164) is [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]azepan-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-[(2R)-2-phenylmorpholine-4-carbonyl]azepan-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-[(2R)-2-phenylmorpholine-4-carbonyl]azepan-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)N1CCCCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1.

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

The InChIKey is YIBMJLGZZKBUNJ-PNIUZAESSA-N. The full InChI is InChI=1S/C33H40F2N3O7PS/c1-32(2,3)28(36-29(39)27-19-22-18-23(13-14-26(22)47-27)33(34,35)46(42,43)44)31(41)38-15-9-5-8-12-24(38)30(40)37-16-17-45-25(20-37)21-10-6-4-7-11-21/h4,6-7,10-11,13-14,18-19,24-25,28H,5,8-9,12,15-17,20H2,1-3H3,(H,36,39)(H2,42,43,44)/t24-,25-,28+/m0/s1.

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

[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]azepan-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 691.73 g/mol, XLogP of 5.64, 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-[(2R)-2-phenylmorpholine-4-carbonyl]azepan-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).