methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-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

C35H51FN6O6Si — CID 153402852

About methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-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

methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-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 153402852) has the molecular formula C35H51FN6O6Si and a molecular weight of 698.91 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-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: methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-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: 153402852
• Molecular Formula: C35H51FN6O6Si
• Molecular Weight: 698.91 g/mol
• Exact Mass: 698.36
• IUPAC Name: methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-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: COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2c(C)c3ncc(F)c(CC(C)C)c3n2COCC[Si](C)(C)C)c1=O
• InChI: InChI=1S/C35H51FN6O6Si/c1-23(2)19-25-26(36)20-37-31-24(3)29(42(32(25)31)22-48-17-18-49(7,8)9)21-41-16-12-14-28(34(41)45)38-33(44)27(39-35(46)47-6)13-10-11-15-30(43)40(4)5/h11-12,14-16,20,23,27H,10,13,17-19,21-22H2,1-9H3,(H,38,44)(H,39,46)/b15-11+/t27-/m0/s1
• InChIKey: PDUBYCZVLJMHQO-ISNDAUOVSA-N
• XLogP: 5.29
• TPSA: 136.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.91
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
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,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-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 methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-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 153402852) is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-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 methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-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 methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-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 COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2c(C)c3ncc(F)c(CC(C)C)c3n2COCC[Si](C)(C)C)c1=O.

What is the InChIKey of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-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 PDUBYCZVLJMHQO-ISNDAUOVSA-N. The full InChI is InChI=1S/C35H51FN6O6Si/c1-23(2)19-25-26(36)20-37-31-24(3)29(42(32(25)31)22-48-17-18-49(7,8)9)21-41-16-12-14-28(34(41)45)38-33(44)27(39-35(46)47-6)13-10-11-15-30(43)40(4)5/h11-12,14-16,20,23,27H,10,13,17-19,21-22H2,1-9H3,(H,38,44)(H,39,46)/b15-11+/t27-/m0/s1.

What are the key properties of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-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?

methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-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 698.91 g/mol, XLogP of 5.29, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-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 153402852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).