[[2-[[(2S)-1-[(2S)-2-[[3-(dimethylamino)-3-oxopropyl]-naphthalen-2-ylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C36H41F2N4O7PS — CID 166594165

About [[2-[[(2S)-1-[(2S)-2-[[3-(dimethylamino)-3-oxopropyl]-naphthalen-2-ylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-1-[(2S)-2-[[3-(dimethylamino)-3-oxopropyl]-naphthalen-2-ylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 166594165) has the molecular formula C36H41F2N4O7PS and a molecular weight of 742.78 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S)-2-[[3-(dimethylamino)-3-oxopropyl]-naphthalen-2-ylcarbamoyl]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-(dimethylamino)-3-oxopropyl]-naphthalen-2-ylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 166594165
• Molecular Formula: C36H41F2N4O7PS
• Molecular Weight: 742.78 g/mol
• Exact Mass: 742.24
• IUPAC Name: [[2-[[(2S)-1-[(2S)-2-[[3-(dimethylamino)-3-oxopropyl]-naphthalen-2-ylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc2ccccc2c1
• InChI: InChI=1S/C36H41F2N4O7PS/c1-35(2,3)31(39-32(44)29-21-24-19-25(13-15-28(24)51-29)36(37,38)50(47,48)49)34(46)42-17-8-11-27(42)33(45)41(18-16-30(43)40(4)5)26-14-12-22-9-6-7-10-23(22)20-26/h6-7,9-10,12-15,19-21,27,31H,8,11,16-18H2,1-5H3,(H,39,44)(H2,47,48,49)/t27-,31+/m0/s1
• InChIKey: CISYTKIPJVVEHB-JTSJOTPCSA-N
• XLogP: 5.93
• TPSA: 147.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.78
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(dimethylamino)-3-oxopropyl]-naphthalen-2-ylcarbamoyl]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-(dimethylamino)-3-oxopropyl]-naphthalen-2-ylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 166594165) is [[2-[[(2S)-1-[(2S)-2-[[3-(dimethylamino)-3-oxopropyl]-naphthalen-2-ylcarbamoyl]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-(dimethylamino)-3-oxopropyl]-naphthalen-2-ylcarbamoyl]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-(dimethylamino)-3-oxopropyl]-naphthalen-2-ylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc2ccccc2c1.

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

The InChIKey is CISYTKIPJVVEHB-JTSJOTPCSA-N. The full InChI is InChI=1S/C36H41F2N4O7PS/c1-35(2,3)31(39-32(44)29-21-24-19-25(13-15-28(24)51-29)36(37,38)50(47,48)49)34(46)42-17-8-11-27(42)33(45)41(18-16-30(43)40(4)5)26-14-12-22-9-6-7-10-23(22)20-26/h6-7,9-10,12-15,19-21,27,31H,8,11,16-18H2,1-5H3,(H,39,44)(H2,47,48,49)/t27-,31+/m0/s1.

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

[[2-[[(2S)-1-[(2S)-2-[[3-(dimethylamino)-3-oxopropyl]-naphthalen-2-ylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 742.78 g/mol, XLogP of 5.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(2S)-1-[(2S)-2-[[3-(dimethylamino)-3-oxopropyl]-naphthalen-2-ylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 166594165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).