[[2-[[(2S)-1-[(2S,4S)-4-[[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]methoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C52H61F2N6O12PS — CID 178077551

About [[2-[[(2S)-1-[(2S,4S)-4-[[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]methoxy]-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-[[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]methoxy]-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 178077551) has the molecular formula C52H61F2N6O12PS and a molecular weight of 1063.13 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S,4S)-4-[[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]methoxy]-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-[[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]methoxy]-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: 178077551
• Molecular Formula: C52H61F2N6O12PS
• Molecular Weight: 1063.13 g/mol
• Exact Mass: 1062.38
• IUPAC Name: [[2-[[(2S)-1-[(2S,4S)-4-[[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]methoxy]-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: COc1ccc(C(=O)N2CCC3(CC2)CC(CO[C@H]2C[C@@H](C(=O)N4CCO[C@H](c5ccccc5)C4)N(C(=O)[C@@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(C)(C)C)C2)C3)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C52H61F2N6O12PS/c1-50(2,3)44(56-45(62)42-24-34-22-35(11-13-41(34)74-42)52(53,54)73(67,68)69)48(65)60-28-36(25-38(60)47(64)58-20-21-71-40(29-58)32-8-6-5-7-9-32)72-30-31-26-51(27-31)15-18-57(19-16-51)46(63)33-10-12-39(70-4)37(23-33)59-17-14-43(61)55-49(59)66/h5-13,22-24,31,36,38,40,44H,14-21,25-30H2,1-4H3,(H,56,62)(H,55,61,66)(H2,67,68,69)/t36-,38-,40-,44+/m0/s1
• InChIKey: MBTMPVZXOGRJPC-FJKWCZECSA-N
• XLogP: 6.65
• TPSA: 224.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.13
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]methoxy]-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-[[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]methoxy]-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 178077551) is [[2-[[(2S)-1-[(2S,4S)-4-[[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]methoxy]-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-[[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]methoxy]-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-[[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]methoxy]-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 COc1ccc(C(=O)N2CCC3(CC2)CC(CO[C@H]2C[C@@H](C(=O)N4CCO[C@H](c5ccccc5)C4)N(C(=O)[C@@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(C)(C)C)C2)C3)cc1N1CCC(=O)NC1=O.

What is the InChIKey of [[2-[[(2S)-1-[(2S,4S)-4-[[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]methoxy]-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 MBTMPVZXOGRJPC-FJKWCZECSA-N. The full InChI is InChI=1S/C52H61F2N6O12PS/c1-50(2,3)44(56-45(62)42-24-34-22-35(11-13-41(34)74-42)52(53,54)73(67,68)69)48(65)60-28-36(25-38(60)47(64)58-20-21-71-40(29-58)32-8-6-5-7-9-32)72-30-31-26-51(27-31)15-18-57(19-16-51)46(63)33-10-12-39(70-4)37(23-33)59-17-14-43(61)55-49(59)66/h5-13,22-24,31,36,38,40,44H,14-21,25-30H2,1-4H3,(H,56,62)(H,55,61,66)(H2,67,68,69)/t36-,38-,40-,44+/m0/s1.

What are the key properties of [[2-[[(2S)-1-[(2S,4S)-4-[[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]methoxy]-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-[[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]methoxy]-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 1063.13 g/mol, XLogP of 6.65, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(2S)-1-[(2S,4S)-4-[[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]methoxy]-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 178077551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).