2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C36H53FN6O7Si — CID 153402762

About 2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 153402762) has the molecular formula C36H53FN6O7Si and a molecular weight of 728.94 g/mol. Its IUPAC name is 2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 153402762
• Molecular Formula: C36H53FN6O7Si
• Molecular Weight: 728.94 g/mol
• Exact Mass: 728.37
• IUPAC Name: 2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: COCCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3ncc(F)c(CC(C)C)c3n2COCC[Si](C)(C)C)c1=O
• InChI: InChI=1S/C36H53FN6O7Si/c1-25(2)20-27-28(37)22-38-31-21-26(43(33(27)31)24-49-18-19-51(6,7)8)23-42-15-11-13-30(35(42)46)39-34(45)29(40-36(47)50-17-16-48-5)12-9-10-14-32(44)41(3)4/h10-11,13-15,21-22,25,29H,9,12,16-20,23-24H2,1-8H3,(H,39,45)(H,40,47)/b14-10+/t29-/m0/s1
• InChIKey: YTAFDYPIZGZKDI-LVPXNJDFSA-N
• XLogP: 5.00
• TPSA: 146.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.94
LogP ≤ 5	5.00
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The IUPAC name of 2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 153402762) is 2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

What is the SMILES notation for 2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The canonical SMILES for 2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COCCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3ncc(F)c(CC(C)C)c3n2COCC[Si](C)(C)C)c1=O.

What is the InChIKey of 2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The InChIKey is YTAFDYPIZGZKDI-LVPXNJDFSA-N. The full InChI is InChI=1S/C36H53FN6O7Si/c1-25(2)20-27-28(37)22-38-31-21-26(43(33(27)31)24-49-18-19-51(6,7)8)23-42-15-11-13-30(35(42)46)39-34(45)29(40-36(47)50-17-16-48-5)12-9-10-14-32(44)41(3)4/h10-11,13-15,21-22,25,29H,9,12,16-20,23-24H2,1-8H3,(H,39,45)(H,40,47)/b14-10+/t29-/m0/s1.

What are the key properties of 2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 728.94 g/mol, XLogP of 5.00, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 153402762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).