2-trimethylsilylethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl]carbamate

C46H63F2N5O8SSi — CID 175109094

About 2-trimethylsilylethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl]carbamate

2-trimethylsilylethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl]carbamate (PubChem CID 175109094) has the molecular formula C46H63F2N5O8SSi and a molecular weight of 912.19 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl]carbamate
• PubChem CID: 175109094
• Molecular Formula: C46H63F2N5O8SSi
• Molecular Weight: 912.19 g/mol
• Exact Mass: 911.41
• IUPAC Name: 2-trimethylsilylethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl]carbamate
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCNC(=O)OCC[Si](C)(C)C)C(=O)CSCCC(=O)NCCOCCOCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C46H63F2N5O8SSi/c1-46(2,3)44(39-29-35(37-30-36(47)13-14-38(37)48)32-51(39)31-34-11-8-7-9-12-34)53(20-10-18-50-45(58)61-26-28-63(4,5)6)43(57)33-62-27-17-40(54)49-19-22-59-24-25-60-23-21-52-41(55)15-16-42(52)56/h7-9,11-16,29-30,32,44H,10,17-28,31,33H2,1-6H3,(H,49,54)(H,50,58)
• InChIKey: FBOHKVICNGENJL-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 148.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.19
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-trimethylsilylethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl]carbamate (CID 175109094) is 2-trimethylsilylethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl]carbamate.

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

The canonical SMILES for 2-trimethylsilylethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl]carbamate is CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCNC(=O)OCC[Si](C)(C)C)C(=O)CSCCC(=O)NCCOCCOCCN1C(=O)C=CC1=O.

What is the InChIKey of 2-trimethylsilylethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl]carbamate?

The InChIKey is FBOHKVICNGENJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H63F2N5O8SSi/c1-46(2,3)44(39-29-35(37-30-36(47)13-14-38(37)48)32-51(39)31-34-11-8-7-9-12-34)53(20-10-18-50-45(58)61-26-28-63(4,5)6)43(57)33-62-27-17-40(54)49-19-22-59-24-25-60-23-21-52-41(55)15-16-42(52)56/h7-9,11-16,29-30,32,44H,10,17-28,31,33H2,1-6H3,(H,49,54)(H,50,58).

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

2-trimethylsilylethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl]carbamate has a molecular weight of 912.19 g/mol, XLogP of 7.05, 26 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl]carbamate is sourced from PubChem (CID 175109094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).