tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

C39H55ClN4O5Si — CID 123210028

About tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 123210028) has the molecular formula C39H55ClN4O5Si and a molecular weight of 723.43 g/mol. Its IUPAC name is tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 123210028
• Molecular Formula: C39H55ClN4O5Si
• Molecular Weight: 723.43 g/mol
• Exact Mass: 722.36
• IUPAC Name: tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
• SMILES: CN(Cc1cncc(C(C)(C)O)c1)C(=O)c1ccc(CC2CCC(C(O[Si](C)(C)C(C)(C)C)c3ccc(Cl)nc3)N2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C39H55ClN4O5Si/c1-37(2,3)48-36(46)44-31(17-18-32(44)34(29-16-19-33(40)42-23-29)49-50(10,11)38(4,5)6)21-26-12-14-28(15-13-26)35(45)43(9)25-27-20-30(24-41-22-27)39(7,8)47/h12-16,19-20,22-24,31-32,34,47H,17-18,21,25H2,1-11H3
• InChIKey: SKBBKIKNMZQRTK-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.43
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (CID 123210028) is tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is CN(Cc1cncc(C(C)(C)O)c1)C(=O)c1ccc(CC2CCC(C(O[Si](C)(C)C(C)(C)C)c3ccc(Cl)nc3)N2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is SKBBKIKNMZQRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55ClN4O5Si/c1-37(2,3)48-36(46)44-31(17-18-32(44)34(29-16-19-33(40)42-23-29)49-50(10,11)38(4,5)6)21-26-12-14-28(15-13-26)35(45)43(9)25-27-20-30(24-41-22-27)39(7,8)47/h12-16,19-20,22-24,31-32,34,47H,17-18,21,25H2,1-11H3.

What are the key properties of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 723.43 g/mol, XLogP of 8.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123210028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).