[5-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid

C32H42N2O5Si — CID 66597218

About [5-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid

[5-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid (PubChem CID 66597218) has the molecular formula C32H42N2O5Si and a molecular weight of 562.78 g/mol. Its IUPAC name is [5-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

• Compound Name: [5-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid
• PubChem CID: 66597218
• Molecular Formula: C32H42N2O5Si
• Molecular Weight: 562.78 g/mol
• Exact Mass: 562.29
• IUPAC Name: [5-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid
• SMILES: COc1cc(NC(=O)CCCCc2ccc(-c3ccccc3)c(NC(=O)O)c2)ccc1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C32H42N2O5Si/c1-32(2,3)40(5,6)39-22-25-17-18-26(21-29(25)38-4)33-30(35)15-11-10-12-23-16-19-27(24-13-8-7-9-14-24)28(20-23)34-31(36)37/h7-9,13-14,16-21,34H,10-12,15,22H2,1-6H3,(H,33,35)(H,36,37)
• InChIKey: NGYDKXDZOBUIQO-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.78
LogP ≤ 5	8.33
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'}

Frequently Asked Questions

What is the IUPAC name of [5-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid?

The IUPAC name of [5-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid (CID 66597218) is [5-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid.

What is the SMILES notation for [5-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid?

The canonical SMILES for [5-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid is COc1cc(NC(=O)CCCCc2ccc(-c3ccccc3)c(NC(=O)O)c2)ccc1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of [5-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid?

The InChIKey is NGYDKXDZOBUIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O5Si/c1-32(2,3)40(5,6)39-22-25-17-18-26(21-29(25)38-4)33-30(35)15-11-10-12-23-16-19-27(24-13-8-7-9-14-24)28(20-23)34-31(36)37/h7-9,13-14,16-21,34H,10-12,15,22H2,1-6H3,(H,33,35)(H,36,37).

What are the key properties of [5-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid?

[5-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid has a molecular weight of 562.78 g/mol, XLogP of 8.33, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 66597218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).