[3-[[2-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid

C39H53Cl2N3O7Si — CID 69012266

About [3-[[2-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid

[3-[[2-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid (PubChem CID 69012266) has the molecular formula C39H53Cl2N3O7Si and a molecular weight of 774.86 g/mol. Its IUPAC name is [3-[[2-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[[2-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid
• PubChem CID: 69012266
• Molecular Formula: C39H53Cl2N3O7Si
• Molecular Weight: 774.86 g/mol
• Exact Mass: 773.30
• IUPAC Name: [3-[[2-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid
• SMILES: COCCCc1cc(CN(C(=O)C(CNC(=O)O)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(O[Si](C)(C)C(C)(C)C)n1
• InChI: InChI=1S/C39H53Cl2N3O7Si/c1-26-19-33(40)36(34(41)20-26)50-18-17-49-32-14-10-27(11-15-32)21-29(24-42-38(46)47)37(45)44(31-12-13-31)25-28-22-30(9-8-16-48-5)43-35(23-28)51-52(6,7)39(2,3)4/h10-11,14-15,19-20,22-23,29,31,42H,8-9,12-13,16-18,21,24-25H2,1-7H3,(H,46,47)
• InChIKey: JKPBRKZPOSSANT-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 119.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.86
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid?

The IUPAC name of [3-[[2-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid (CID 69012266) is [3-[[2-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid.

What is the SMILES notation for [3-[[2-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid?

The canonical SMILES for [3-[[2-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid is COCCCc1cc(CN(C(=O)C(CNC(=O)O)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(O[Si](C)(C)C(C)(C)C)n1.

What is the InChIKey of [3-[[2-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid?

The InChIKey is JKPBRKZPOSSANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53Cl2N3O7Si/c1-26-19-33(40)36(34(41)20-26)50-18-17-49-32-14-10-27(11-15-32)21-29(24-42-38(46)47)37(45)44(31-12-13-31)25-28-22-30(9-8-16-48-5)43-35(23-28)51-52(6,7)39(2,3)4/h10-11,14-15,19-20,22-23,29,31,42H,8-9,12-13,16-18,21,24-25H2,1-7H3,(H,46,47).

What are the key properties of [3-[[2-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid?

[3-[[2-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid has a molecular weight of 774.86 g/mol, XLogP of 8.74, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[tert-butyl(dimethyl)silyl]oxy-6-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid is sourced from PubChem (CID 69012266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).