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-carboxylic acid

C₃₇H₄₉ClN₄O₆Si — CID 123951468

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 123951468) has the molecular formula C₃₇H₄₉ClN₄O₆Si and a molecular weight of 709.36 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

• Compound Name: 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-carboxylic acid
• PubChem CID: 123951468
• Molecular Formula: C₃₇H₄₉ClN₄O₆Si
• Molecular Weight: 709.36 g/mol
• Exact Mass: 708.31
• IUPAC Name: 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-carboxylic acid
• SMILES: CN(Cc1cncc(C(=O)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/C37H49ClN4O6Si/c1-36(2,3)47-35(46)42-29(15-16-30(42)32(27-14-17-31(38)40-22-27)48-49(8,9)37(4,5)6)19-24-10-12-26(13-11-24)33(43)41(7)23-25-18-28(34(44)45)21-39-20-25/h10-14,17-18,20-22,29-30,32H,15-16,19,23H2,1-9H3,(H,44,45)
• InChIKey: MLXSASONLUWNFL-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 122.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.36
LogP ≤ 5	8.17
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 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-carboxylic acid?

The IUPAC name of 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-carboxylic acid (CID 123951468) is 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-carboxylic acid.

What is the SMILES notation for 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-carboxylic acid?

The canonical SMILES for 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-carboxylic acid is CN(Cc1cncc(C(=O)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 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-carboxylic acid?

The InChIKey is MLXSASONLUWNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49ClN4O6Si/c1-36(2,3)47-35(46)42-29(15-16-30(42)32(27-14-17-31(38)40-22-27)48-49(8,9)37(4,5)6)19-24-10-12-26(13-11-24)33(43)41(7)23-25-18-28(34(44)45)21-39-20-25/h10-14,17-18,20-22,29-30,32H,15-16,19,23H2,1-9H3,(H,44,45).

What are the key properties of 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-carboxylic acid?

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-carboxylic acid has a molecular weight of 709.36 g/mol, XLogP of 8.17, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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-carboxylic acid is sourced from PubChem (CID 123951468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123951468 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.