[[2-[[(2S)-1-[(2S)-2-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C30H30ClF2N4O6PS2 — CID 169067300

About [[2-[[(2S)-1-[(2S)-2-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-1-[(2S)-2-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067300) has the molecular formula C30H30ClF2N4O6PS2 and a molecular weight of 711.15 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S)-2-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]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-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 169067300
• Molecular Formula: C30H30ClF2N4O6PS2
• Molecular Weight: 711.15 g/mol
• Exact Mass: 710.10
• IUPAC Name: [[2-[[(2S)-1-[(2S)-2-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]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)Nc1ncc(-c2cccc(Cl)c2)s1
• InChI: InChI=1S/C30H30ClF2N4O6PS2/c1-29(2,3)24(35-26(39)22-14-17-12-18(9-10-21(17)45-22)30(32,33)44(41,42)43)27(40)37-11-5-8-20(37)25(38)36-28-34-15-23(46-28)16-6-4-7-19(31)13-16/h4,6-7,9-10,12-15,20,24H,5,8,11H2,1-3H3,(H,35,39)(H,34,36,38)(H2,41,42,43)/t20-,24+/m0/s1
• InChIKey: WCUVBZBGPSPONP-GBXCKJPGSA-N
• XLogP: 6.68
• TPSA: 148.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.15
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]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-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067300) is [[2-[[(2S)-1-[(2S)-2-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]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-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]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-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]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)Nc1ncc(-c2cccc(Cl)c2)s1.

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

The InChIKey is WCUVBZBGPSPONP-GBXCKJPGSA-N. The full InChI is InChI=1S/C30H30ClF2N4O6PS2/c1-29(2,3)24(35-26(39)22-14-17-12-18(9-10-21(17)45-22)30(32,33)44(41,42)43)27(40)37-11-5-8-20(37)25(38)36-28-34-15-23(46-28)16-6-4-7-19(31)13-16/h4,6-7,9-10,12-15,20,24H,5,8,11H2,1-3H3,(H,35,39)(H,34,36,38)(H2,41,42,43)/t20-,24+/m0/s1.

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

[[2-[[(2S)-1-[(2S)-2-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 711.15 g/mol, XLogP of 6.68, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(2S)-1-[(2S)-2-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).