methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate

C38H51ClN4O6Si — CID 123697113

About methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-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-(6-chloro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate (PubChem CID 123697113) has the molecular formula C38H51ClN4O6Si and a molecular weight of 723.39 g/mol. Its IUPAC name is methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-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-(6-chloro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate
• PubChem CID: 123697113
• Molecular Formula: C38H51ClN4O6Si
• Molecular Weight: 723.39 g/mol
• Exact Mass: 722.33
• IUPAC Name: methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-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)c4ccc(Cl)nc4)N3C(=O)OC(C)(C)C)cc2)c1
• InChI: InChI=1S/C38H51ClN4O6Si/c1-37(2,3)48-36(46)43-30(16-17-31(43)33(28-15-18-32(39)41-23-28)49-50(9,10)38(4,5)6)20-25-11-13-27(14-12-25)34(44)42(7)24-26-19-29(22-40-21-26)35(45)47-8/h11-15,18-19,21-23,30-31,33H,16-17,20,24H2,1-10H3
• InChIKey: KBOXHNRRPOVCBG-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 111.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.39
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(6-chloro-3-pyridinyl)methyl]-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-(6-chloro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate (CID 123697113) is methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-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-(6-chloro-3-pyridinyl)methyl]-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-(6-chloro-3-pyridinyl)methyl]-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)c4ccc(Cl)nc4)N3C(=O)OC(C)(C)C)cc2)c1.

What is the InChIKey of methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?

The InChIKey is KBOXHNRRPOVCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51ClN4O6Si/c1-37(2,3)48-36(46)43-30(16-17-31(43)33(28-15-18-32(39)41-23-28)49-50(9,10)38(4,5)6)20-25-11-13-27(14-12-25)34(44)42(7)24-26-19-29(22-40-21-26)35(45)47-8/h11-15,18-19,21-23,30-31,33H,16-17,20,24H2,1-10H3.

What are the key properties of methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-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-(6-chloro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate has a molecular weight of 723.39 g/mol, XLogP of 8.26, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[[4-[[5-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 123697113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).