benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-[methoxy(methyl)amino]-7-oxohept-5-en-2-yl]-N-formylcarbamate

C34H42N2O6Si — CID 135070434

About benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-[methoxy(methyl)amino]-7-oxohept-5-en-2-yl]-N-formylcarbamate

benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-[methoxy(methyl)amino]-7-oxohept-5-en-2-yl]-N-formylcarbamate (PubChem CID 135070434) has the molecular formula C34H42N2O6Si and a molecular weight of 602.80 g/mol. Its IUPAC name is benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-[methoxy(methyl)amino]-7-oxohept-5-en-2-yl]-N-formylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-[methoxy(methyl)amino]-7-oxohept-5-en-2-yl]-N-formylcarbamate
• PubChem CID: 135070434
• Molecular Formula: C34H42N2O6Si
• Molecular Weight: 602.80 g/mol
• Exact Mass: 602.28
• IUPAC Name: benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-[methoxy(methyl)amino]-7-oxohept-5-en-2-yl]-N-formylcarbamate
• SMILES: CON(C)C(=O)/C=C/CCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C=O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C34H42N2O6Si/c1-34(2,3)43(30-20-11-7-12-21-30,31-22-13-8-14-23-31)42-26-29(19-15-16-24-32(38)35(4)40-5)36(27-37)33(39)41-25-28-17-9-6-10-18-28/h6-14,16-18,20-24,27,29H,15,19,25-26H2,1-5H3/b24-16+
• InChIKey: ASQQZJNEPDPFNP-LFVJCYFKSA-N
• XLogP: 5.08
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.80
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-[methoxy(methyl)amino]-7-oxohept-5-en-2-yl]-N-formylcarbamate?

The IUPAC name of benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-[methoxy(methyl)amino]-7-oxohept-5-en-2-yl]-N-formylcarbamate (CID 135070434) is benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-[methoxy(methyl)amino]-7-oxohept-5-en-2-yl]-N-formylcarbamate.

What is the SMILES notation for benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-[methoxy(methyl)amino]-7-oxohept-5-en-2-yl]-N-formylcarbamate?

The canonical SMILES for benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-[methoxy(methyl)amino]-7-oxohept-5-en-2-yl]-N-formylcarbamate is CON(C)C(=O)/C=C/CCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C=O)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-[methoxy(methyl)amino]-7-oxohept-5-en-2-yl]-N-formylcarbamate?

The InChIKey is ASQQZJNEPDPFNP-LFVJCYFKSA-N. The full InChI is InChI=1S/C34H42N2O6Si/c1-34(2,3)43(30-20-11-7-12-21-30,31-22-13-8-14-23-31)42-26-29(19-15-16-24-32(38)35(4)40-5)36(27-37)33(39)41-25-28-17-9-6-10-18-28/h6-14,16-18,20-24,27,29H,15,19,25-26H2,1-5H3/b24-16+.

What are the key properties of benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-[methoxy(methyl)amino]-7-oxohept-5-en-2-yl]-N-formylcarbamate?

benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-[methoxy(methyl)amino]-7-oxohept-5-en-2-yl]-N-formylcarbamate has a molecular weight of 602.80 g/mol, XLogP of 5.08, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(E)-1-[tert-butyl(diphenyl)silyl]oxy-7-[methoxy(methyl)amino]-7-oxohept-5-en-2-yl]-N-formylcarbamate is sourced from PubChem (CID 135070434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).