2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-propylsulfanylacetyl)amino]propyl]carbamate

C36H51F2N3O3SSi — CID 172688635

About 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-propylsulfanylacetyl)amino]propyl]carbamate

2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-propylsulfanylacetyl)amino]propyl]carbamate (PubChem CID 172688635) has the molecular formula C36H51F2N3O3SSi and a molecular weight of 671.97 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-propylsulfanylacetyl)amino]propyl]carbamate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-propylsulfanylacetyl)amino]propyl]carbamate
• PubChem CID: 172688635
• Molecular Formula: C36H51F2N3O3SSi
• Molecular Weight: 671.97 g/mol
• Exact Mass: 671.34
• IUPAC Name: 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-propylsulfanylacetyl)amino]propyl]carbamate
• SMILES: CCCSCC(=O)N(CCCNC(=O)OCC[Si](C)(C)C)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C36H51F2N3O3SSi/c1-8-20-45-26-33(42)41(18-12-17-39-35(43)44-19-21-46(5,6)7)34(36(2,3)4)32-22-28(30-23-29(37)15-16-31(30)38)25-40(32)24-27-13-10-9-11-14-27/h9-11,13-16,22-23,25,34H,8,12,17-21,24,26H2,1-7H3,(H,39,43)/t34-/m0/s1
• InChIKey: BJICSKPTWZFXDC-UMSFTDKQSA-N
• XLogP: 9.00
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.97
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-propylsulfanylacetyl)amino]propyl]carbamate?

The IUPAC name of 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-propylsulfanylacetyl)amino]propyl]carbamate (CID 172688635) is 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-propylsulfanylacetyl)amino]propyl]carbamate.

What is the SMILES notation for 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-propylsulfanylacetyl)amino]propyl]carbamate?

The canonical SMILES for 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-propylsulfanylacetyl)amino]propyl]carbamate is CCCSCC(=O)N(CCCNC(=O)OCC[Si](C)(C)C)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-propylsulfanylacetyl)amino]propyl]carbamate?

The InChIKey is BJICSKPTWZFXDC-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H51F2N3O3SSi/c1-8-20-45-26-33(42)41(18-12-17-39-35(43)44-19-21-46(5,6)7)34(36(2,3)4)32-22-28(30-23-29(37)15-16-31(30)38)25-40(32)24-27-13-10-9-11-14-27/h9-11,13-16,22-23,25,34H,8,12,17-21,24,26H2,1-7H3,(H,39,43)/t34-/m0/s1.

What are the key properties of 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-propylsulfanylacetyl)amino]propyl]carbamate?

2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-propylsulfanylacetyl)amino]propyl]carbamate has a molecular weight of 671.97 g/mol, XLogP of 9.00, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-propylsulfanylacetyl)amino]propyl]carbamate is sourced from PubChem (CID 172688635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).