[[2-[[(2S)-1-[(2S)-2-(1-azaspiro[4.5]decane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C30H40F2N3O6PS — CID 169067119

About [[2-[[(2S)-1-[(2S)-2-(1-azaspiro[4.5]decane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-1-[(2S)-2-(1-azaspiro[4.5]decane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067119) has the molecular formula C30H40F2N3O6PS and a molecular weight of 639.70 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S)-2-(1-azaspiro[4.5]decane-1-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-(1-azaspiro[4.5]decane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 169067119
• Molecular Formula: C30H40F2N3O6PS
• Molecular Weight: 639.70 g/mol
• Exact Mass: 639.23
• IUPAC Name: [[2-[[(2S)-1-[(2S)-2-(1-azaspiro[4.5]decane-1-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)N1CCCC12CCCCC2
• InChI: InChI=1S/C30H40F2N3O6PS/c1-28(2,3)24(33-25(36)23-18-19-17-20(10-11-22(19)43-23)30(31,32)42(39,40)41)27(38)34-15-7-9-21(34)26(37)35-16-8-14-29(35)12-5-4-6-13-29/h10-11,17-18,21,24H,4-9,12-16H2,1-3H3,(H,33,36)(H2,39,40,41)/t21-,24+/m0/s1
• InChIKey: HSNWTCQJDVOWEJ-XUZZJYLKSA-N
• XLogP: 5.59
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.70
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(1-azaspiro[4.5]decane-1-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-(1-azaspiro[4.5]decane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067119) is [[2-[[(2S)-1-[(2S)-2-(1-azaspiro[4.5]decane-1-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-(1-azaspiro[4.5]decane-1-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-(1-azaspiro[4.5]decane-1-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)N1CCCC12CCCCC2.

What is the InChIKey of [[2-[[(2S)-1-[(2S)-2-(1-azaspiro[4.5]decane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is HSNWTCQJDVOWEJ-XUZZJYLKSA-N. The full InChI is InChI=1S/C30H40F2N3O6PS/c1-28(2,3)24(33-25(36)23-18-19-17-20(10-11-22(19)43-23)30(31,32)42(39,40)41)27(38)34-15-7-9-21(34)26(37)35-16-8-14-29(35)12-5-4-6-13-29/h10-11,17-18,21,24H,4-9,12-16H2,1-3H3,(H,33,36)(H2,39,40,41)/t21-,24+/m0/s1.

What are the key properties of [[2-[[(2S)-1-[(2S)-2-(1-azaspiro[4.5]decane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(2S)-1-[(2S)-2-(1-azaspiro[4.5]decane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 639.70 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(2S)-1-[(2S)-2-(1-azaspiro[4.5]decane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).