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

C30H34F2N3O6PS — CID 166594155

About [[2-[[(2S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-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-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 166594155) 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-1H-isoquinoline-2-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-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 166594155
• Molecular Formula: C30H34F2N3O6PS
• Molecular Weight: 633.65 g/mol
• Exact Mass: 633.19
• IUPAC Name: [[2-[[(2S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-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)N1CCc2ccccc2C1
• InChI: InChI=1S/C30H34F2N3O6PS/c1-29(2,3)25(33-26(36)24-16-20-15-21(10-11-23(20)43-24)30(31,32)42(39,40)41)28(38)35-13-6-9-22(35)27(37)34-14-12-18-7-4-5-8-19(18)17-34/h4-5,7-8,10-11,15-16,22,25H,6,9,12-14,17H2,1-3H3,(H,33,36)(H2,39,40,41)/t22-,25+/m0/s1
• InChIKey: VNSSVXSCLBTOIH-WIOPSUGQSA-N
• XLogP: 4.85
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.65
LogP ≤ 5	4.85
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-1H-isoquinoline-2-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-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 166594155) is [[2-[[(2S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-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-1H-isoquinoline-2-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-1H-isoquinoline-2-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)N1CCc2ccccc2C1.

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

The InChIKey is VNSSVXSCLBTOIH-WIOPSUGQSA-N. The full InChI is InChI=1S/C30H34F2N3O6PS/c1-29(2,3)25(33-26(36)24-16-20-15-21(10-11-23(20)43-24)30(31,32)42(39,40)41)28(38)35-13-6-9-22(35)27(37)34-14-12-18-7-4-5-8-19(18)17-34/h4-5,7-8,10-11,15-16,22,25H,6,9,12-14,17H2,1-3H3,(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-1H-isoquinoline-2-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-1H-isoquinoline-2-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 4.85, 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-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 166594155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).