methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate

C39H53N3O6Si — CID 123350476

About methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate

methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate (PubChem CID 123350476) has the molecular formula C39H53N3O6Si and a molecular weight of 687.95 g/mol. Its IUPAC name is methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate
• PubChem CID: 123350476
• Molecular Formula: C39H53N3O6Si
• Molecular Weight: 687.95 g/mol
• Exact Mass: 687.37
• IUPAC Name: methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1cncc(CN(C)C(=O)c2ccc(CC3CCC(C(O[Si](C)(C)C(C)(C)C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)c1
• InChI: InChI=1S/C39H53N3O6Si/c1-38(2,3)47-37(45)42-32(20-21-33(42)34(29-14-12-11-13-15-29)48-49(9,10)39(4,5)6)23-27-16-18-30(19-17-27)35(43)41(7)26-28-22-31(25-40-24-28)36(44)46-8/h11-19,22,24-25,32-34H,20-21,23,26H2,1-10H3
• InChIKey: PACAAFLKWZRDGH-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 98.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.95
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?

The IUPAC name of methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate (CID 123350476) is methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate is COC(=O)c1cncc(CN(C)C(=O)c2ccc(CC3CCC(C(O[Si](C)(C)C(C)(C)C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)c1.

What is the InChIKey of methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?

The InChIKey is PACAAFLKWZRDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N3O6Si/c1-38(2,3)47-37(45)42-32(20-21-33(42)34(29-14-12-11-13-15-29)48-49(9,10)39(4,5)6)23-27-16-18-30(19-17-27)35(43)41(7)26-28-22-31(25-40-24-28)36(44)46-8/h11-19,22,24-25,32-34H,20-21,23,26H2,1-10H3.

What are the key properties of methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?

methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate has a molecular weight of 687.95 g/mol, XLogP of 8.21, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 123350476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).