[[2-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]ethyl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C33H38F2N3O7PS — CID 169067280

About [[2-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]ethyl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]ethyl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067280) has the molecular formula C33H38F2N3O7PS and a molecular weight of 689.72 g/mol. Its IUPAC name is [[2-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]ethyl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]ethyl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 169067280
• Molecular Formula: C33H38F2N3O7PS
• Molecular Weight: 689.72 g/mol
• Exact Mass: 689.21
• IUPAC Name: [[2-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]ethyl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1)C1CCCCC1)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
• InChI: InChI=1S/C33H38F2N3O7PS/c34-33(35,46(42,43)44)24-13-14-27-23(18-24)19-28(47-27)30(39)36-29(22-10-5-2-6-11-22)32(41)38-15-7-12-25(38)31(40)37-16-17-45-26(20-37)21-8-3-1-4-9-21/h1,3-4,8-9,13-14,18-19,22,25-26,29H,2,5-7,10-12,15-17,20H2,(H,36,39)(H2,42,43,44)/t25-,26-,29-/m0/s1
• InChIKey: UGQJPJABSBAQPU-ZEZDXWPOSA-N
• XLogP: 5.40
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.72
LogP ≤ 5	5.40
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-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]ethyl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]ethyl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067280) is [[2-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]ethyl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]ethyl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]ethyl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1)C1CCCCC1)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1.

What is the InChIKey of [[2-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]ethyl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is UGQJPJABSBAQPU-ZEZDXWPOSA-N. The full InChI is InChI=1S/C33H38F2N3O7PS/c34-33(35,46(42,43)44)24-13-14-27-23(18-24)19-28(47-27)30(39)36-29(22-10-5-2-6-11-22)32(41)38-15-7-12-25(38)31(40)37-16-17-45-26(20-37)21-8-3-1-4-9-21/h1,3-4,8-9,13-14,18-19,22,25-26,29H,2,5-7,10-12,15-17,20H2,(H,36,39)(H2,42,43,44)/t25-,26-,29-/m0/s1.

What are the key properties of [[2-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]ethyl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]ethyl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 689.72 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]ethyl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).