2-amino-N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide

C49H55N3O2Si — CID 175730276

About 2-amino-N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide

2-amino-N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide (PubChem CID 175730276) has the molecular formula C49H55N3O2Si and a molecular weight of 746.08 g/mol. Its IUPAC name is 2-amino-N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide.

Molecular Properties

• Compound Name: 2-amino-N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide
• PubChem CID: 175730276
• Molecular Formula: C49H55N3O2Si
• Molecular Weight: 746.08 g/mol
• Exact Mass: 745.41
• IUPAC Name: 2-amino-N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide
• SMILES: Cc1ccc(C(NCCCCC(N)C(=O)Nc2ccc(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C49H55N3O2Si/c1-38-28-32-42(33-29-38)49(40-19-9-5-10-20-40,41-21-11-6-12-22-41)51-36-18-17-27-46(50)47(53)52-43-34-30-39(31-35-43)37-54-55(48(2,3)4,44-23-13-7-14-24-44)45-25-15-8-16-26-45/h5-16,19-26,28-35,46,51H,17-18,27,36-37,50H2,1-4H3,(H,52,53)
• InChIKey: JUCDJIYHRPCSNS-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 76.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.08
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide?

The IUPAC name of 2-amino-N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide (CID 175730276) is 2-amino-N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide.

What is the SMILES notation for 2-amino-N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide?

The canonical SMILES for 2-amino-N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide is Cc1ccc(C(NCCCCC(N)C(=O)Nc2ccc(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-amino-N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide?

The InChIKey is JUCDJIYHRPCSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55N3O2Si/c1-38-28-32-42(33-29-38)49(40-19-9-5-10-20-40,41-21-11-6-12-22-41)51-36-18-17-27-46(50)47(53)52-43-34-30-39(31-35-43)37-54-55(48(2,3)4,44-23-13-7-14-24-44)45-25-15-8-16-26-45/h5-16,19-26,28-35,46,51H,17-18,27,36-37,50H2,1-4H3,(H,52,53).

What are the key properties of 2-amino-N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide?

2-amino-N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide has a molecular weight of 746.08 g/mol, XLogP of 9.09, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide is sourced from PubChem (CID 175730276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).