tert-butyl 2-[2-[[decyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate;carbon dioxide

C27H47N3O6 — CID 161153616

About tert-butyl 2-[2-[[decyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate;carbon dioxide

tert-butyl 2-[2-[[decyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate;carbon dioxide (PubChem CID 161153616) has the molecular formula C27H47N3O6 and a molecular weight of 509.69 g/mol. Its IUPAC name is tert-butyl 2-[2-[[decyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate;carbon dioxide.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[decyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate;carbon dioxide
• PubChem CID: 161153616
• Molecular Formula: C27H47N3O6
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.35
• IUPAC Name: tert-butyl 2-[2-[[decyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate;carbon dioxide
• SMILES: CCCCCCCCCCN(CC(=O)OC(C)(C)C)Cc1nccn1CC(=O)OC(C)(C)C.O=C=O
• InChI: InChI=1S/C26H47N3O4.CO2/c1-8-9-10-11-12-13-14-15-17-28(20-23(30)32-25(2,3)4)19-22-27-16-18-29(22)21-24(31)33-26(5,6)7;2-1-3/h16,18H,8-15,17,19-21H2,1-7H3
• InChIKey: UOZXWDGCRJIAHW-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 107.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[decyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate;carbon dioxide?

The IUPAC name of tert-butyl 2-[2-[[decyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate;carbon dioxide (CID 161153616) is tert-butyl 2-[2-[[decyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate;carbon dioxide.

What is the SMILES notation for tert-butyl 2-[2-[[decyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate;carbon dioxide?

The canonical SMILES for tert-butyl 2-[2-[[decyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate;carbon dioxide is CCCCCCCCCCN(CC(=O)OC(C)(C)C)Cc1nccn1CC(=O)OC(C)(C)C.O=C=O.

What is the InChIKey of tert-butyl 2-[2-[[decyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate;carbon dioxide?

The InChIKey is UOZXWDGCRJIAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N3O4.CO2/c1-8-9-10-11-12-13-14-15-17-28(20-23(30)32-25(2,3)4)19-22-27-16-18-29(22)21-24(31)33-26(5,6)7;2-1-3/h16,18H,8-15,17,19-21H2,1-7H3;.

What are the key properties of tert-butyl 2-[2-[[decyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate;carbon dioxide?

tert-butyl 2-[2-[[decyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate;carbon dioxide has a molecular weight of 509.69 g/mol, XLogP of 4.93, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[decyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate;carbon dioxide is sourced from PubChem (CID 161153616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).