[5-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid

C35H42N2O4Si — CID 154486212

About [5-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid

[5-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid (PubChem CID 154486212) has the molecular formula C35H42N2O4Si and a molecular weight of 582.82 g/mol. Its IUPAC name is [5-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

• Compound Name: [5-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
• PubChem CID: 154486212
• Molecular Formula: C35H42N2O4Si
• Molecular Weight: 582.82 g/mol
• Exact Mass: 582.29
• IUPAC Name: [5-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
• SMILES: CC(C)(C)[Si](C)(C)OCCc1ccc2cc(NC(=O)CCCc3ccc(-c4ccccc4)c(NC(=O)O)c3)ccc2c1
• InChI: InChI=1S/C35H42N2O4Si/c1-35(2,3)42(4,5)41-21-20-26-14-16-29-24-30(18-17-28(29)22-26)36-33(38)13-9-10-25-15-19-31(27-11-7-6-8-12-27)32(23-25)37-34(39)40/h6-8,11-12,14-19,22-24,37H,9-10,13,20-21H2,1-5H3,(H,36,38)(H,39,40)
• InChIKey: RNVZPHUEZAHFAG-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.82
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?

The IUPAC name of [5-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid (CID 154486212) is [5-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid.

What is the SMILES notation for [5-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?

The canonical SMILES for [5-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid is CC(C)(C)[Si](C)(C)OCCc1ccc2cc(NC(=O)CCCc3ccc(-c4ccccc4)c(NC(=O)O)c3)ccc2c1.

What is the InChIKey of [5-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?

The InChIKey is RNVZPHUEZAHFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O4Si/c1-35(2,3)42(4,5)41-21-20-26-14-16-29-24-30(18-17-28(29)22-26)36-33(38)13-9-10-25-15-19-31(27-11-7-6-8-12-27)32(23-25)37-34(39)40/h6-8,11-12,14-19,22-24,37H,9-10,13,20-21H2,1-5H3,(H,36,38)(H,39,40).

What are the key properties of [5-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?

[5-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid has a molecular weight of 582.82 g/mol, XLogP of 9.12, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 154486212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).