tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]carbamate

C50H59ClN4O8Si — CID 140933580

About tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]carbamate

tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]carbamate (PubChem CID 140933580) has the molecular formula C50H59ClN4O8Si and a molecular weight of 907.58 g/mol. Its IUPAC name is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]carbamate
• PubChem CID: 140933580
• Molecular Formula: C50H59ClN4O8Si
• Molecular Weight: 907.58 g/mol
• Exact Mass: 906.38
• IUPAC Name: tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]carbamate
• SMILES: COc1nc(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(C=O)cc4Cl)c3C)c2C)ccc1CN(CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C50H59ClN4O8Si/c1-33-38(31-60-45-24-44(40(29-56)23-43(45)51)59-30-36-22-35(25-52)26-53-27-36)14-12-16-41(33)42-17-13-15-39(34(42)2)32-61-46-19-18-37(47(54-46)58-9)28-55(48(57)63-49(3,4)5)20-21-62-64(10,11)50(6,7)8/h12-19,22-24,26-27,29H,20-21,28,30-32H2,1-11H3
• InChIKey: DVOHJUKGGGEECL-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 142.33 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.58
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]carbamate (CID 140933580) is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]carbamate is COc1nc(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(C=O)cc4Cl)c3C)c2C)ccc1CN(CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]carbamate?

The InChIKey is DVOHJUKGGGEECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59ClN4O8Si/c1-33-38(31-60-45-24-44(40(29-56)23-43(45)51)59-30-36-22-35(25-52)26-53-27-36)14-12-16-41(33)42-17-13-15-39(34(42)2)32-61-46-19-18-37(47(54-46)58-9)28-55(48(57)63-49(3,4)5)20-21-62-64(10,11)50(6,7)8/h12-19,22-24,26-27,29H,20-21,28,30-32H2,1-11H3.

What are the key properties of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]carbamate?

tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]carbamate has a molecular weight of 907.58 g/mol, XLogP of 11.60, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 140933580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).