[[2-[[(2S)-1-[(2S)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C30H34F2N3O6PS — CID 166594152

About [[2-[[(2S)-1-[(2S)-2-(3,4-dihydro-2H-quinoline-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-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 166594152) has the molecular formula C30H34F2N3O6PS and a molecular weight of 633.65 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S)-2-(3,4-dihydro-2H-quinoline-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-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 166594152
• Molecular Formula: C30H34F2N3O6PS
• Molecular Weight: 633.65 g/mol
• Exact Mass: 633.19
• IUPAC Name: [[2-[[(2S)-1-[(2S)-2-(3,4-dihydro-2H-quinoline-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)N1CCCc2ccccc21
• InChI: InChI=1S/C30H34F2N3O6PS/c1-29(2,3)25(33-26(36)24-17-19-16-20(12-13-23(19)43-24)30(31,32)42(39,40)41)28(38)35-15-7-11-22(35)27(37)34-14-6-9-18-8-4-5-10-21(18)34/h4-5,8,10,12-13,16-17,22,25H,6-7,9,11,14-15H2,1-3H3,(H,33,36)(H2,39,40,41)/t22-,25+/m0/s1
• InChIKey: DPFUQJQANIXWDN-WIOPSUGQSA-N
• XLogP: 5.24
• 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	633.65
LogP ≤ 5	5.24
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-(3,4-dihydro-2H-quinoline-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-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 166594152) is [[2-[[(2S)-1-[(2S)-2-(3,4-dihydro-2H-quinoline-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-(3,4-dihydro-2H-quinoline-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-(3,4-dihydro-2H-quinoline-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)N1CCCc2ccccc21.

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

The InChIKey is DPFUQJQANIXWDN-WIOPSUGQSA-N. The full InChI is InChI=1S/C30H34F2N3O6PS/c1-29(2,3)25(33-26(36)24-17-19-16-20(12-13-23(19)43-24)30(31,32)42(39,40)41)28(38)35-15-7-11-22(35)27(37)34-14-6-9-18-8-4-5-10-21(18)34/h4-5,8,10,12-13,16-17,22,25H,6-7,9,11,14-15H2,1-3H3,(H,33,36)(H2,39,40,41)/t22-,25+/m0/s1.

What are the key properties of [[2-[[(2S)-1-[(2S)-2-(3,4-dihydro-2H-quinoline-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-(3,4-dihydro-2H-quinoline-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 633.65 g/mol, XLogP of 5.24, 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-(3,4-dihydro-2H-quinoline-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 166594152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).