methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate

C35H48F3N5O6Si — CID 161257112

About methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate

methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate (PubChem CID 161257112) has the molecular formula C35H48F3N5O6Si and a molecular weight of 719.88 g/mol. Its IUPAC name is methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate
• PubChem CID: 161257112
• Molecular Formula: C35H48F3N5O6Si
• Molecular Weight: 719.88 g/mol
• Exact Mass: 719.33
• IUPAC Name: methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate
• SMILES: COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(CC(C)C(F)(F)F)cccc3n2COCC[Si](C)(C)C)c1=O
• InChI: InChI=1S/C35H48F3N5O6Si/c1-24(35(36,37)38)20-25-12-10-15-28-32(25)40-30(43(28)23-49-18-19-50(5,6)7)22-42-17-11-13-26(33(42)46)21-29(44)27(39-34(47)48-4)14-8-9-16-31(45)41(2)3/h9-13,15-17,24,27H,8,14,18-23H2,1-7H3,(H,39,47)/b16-9+/t24?,27-/m0/s1
• InChIKey: YVFXOFYEGRIWSY-HSAVORPOSA-N
• XLogP: 5.56
• TPSA: 124.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.88
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate?

The IUPAC name of methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate (CID 161257112) is methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate.

What is the SMILES notation for methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate?

The canonical SMILES for methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(CC(C)C(F)(F)F)cccc3n2COCC[Si](C)(C)C)c1=O.

What is the InChIKey of methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate?

The InChIKey is YVFXOFYEGRIWSY-HSAVORPOSA-N. The full InChI is InChI=1S/C35H48F3N5O6Si/c1-24(35(36,37)38)20-25-12-10-15-28-32(25)40-30(43(28)23-49-18-19-50(5,6)7)22-42-17-11-13-26(33(42)46)21-29(44)27(39-34(47)48-4)14-8-9-16-31(45)41(2)3/h9-13,15-17,24,27H,8,14,18-23H2,1-7H3,(H,39,47)/b16-9+/t24?,27-/m0/s1.

What are the key properties of methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate?

methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate has a molecular weight of 719.88 g/mol, XLogP of 5.56, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate is sourced from PubChem (CID 161257112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).