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

C36H53N5O6Si — CID 157300956

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

methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate (PubChem CID 157300956) has the molecular formula C36H53N5O6Si and a molecular weight of 679.94 g/mol. Its IUPAC name is methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
• PubChem CID: 157300956
• Molecular Formula: C36H53N5O6Si
• Molecular Weight: 679.94 g/mol
• Exact Mass: 679.38
• IUPAC Name: methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
• SMILES: COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(C(C)C(C)C)cccc3n2COCC[Si](C)(C)C)c1=O
• InChI: InChI=1S/C36H53N5O6Si/c1-25(2)26(3)28-15-12-17-30-34(28)38-32(41(30)24-47-20-21-48(7,8)9)23-40-19-13-14-27(35(40)44)22-31(42)29(37-36(45)46-6)16-10-11-18-33(43)39(4)5/h11-15,17-19,25-26,29H,10,16,20-24H2,1-9H3,(H,37,45)/b18-11+/t26?,29-/m0/s1
• InChIKey: XXIGPIBHKCAUMF-HCGJDHSZSA-N
• XLogP: 5.58
• TPSA: 124.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.94
LogP ≤ 5	5.58
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)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

The IUPAC name of methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate (CID 157300956) is methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate.

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

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

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

The InChIKey is XXIGPIBHKCAUMF-HCGJDHSZSA-N. The full InChI is InChI=1S/C36H53N5O6Si/c1-25(2)26(3)28-15-12-17-30-34(28)38-32(41(30)24-47-20-21-48(7,8)9)23-40-19-13-14-27(35(40)44)22-31(42)29(37-36(45)46-6)16-10-11-18-33(43)39(4)5/h11-15,17-19,25-26,29H,10,16,20-24H2,1-9H3,(H,37,45)/b18-11+/t26?,29-/m0/s1.

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

methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate has a molecular weight of 679.94 g/mol, XLogP of 5.58, 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)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate is sourced from PubChem (CID 157300956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).