tert-butyl 2-[2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetate

C28H40N6O6S — CID 46218954

About tert-butyl 2-[2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetate

tert-butyl 2-[2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetate (PubChem CID 46218954) has the molecular formula C28H40N6O6S and a molecular weight of 588.73 g/mol. Its IUPAC name is tert-butyl 2-[2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetate
• PubChem CID: 46218954
• Molecular Formula: C28H40N6O6S
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.27
• IUPAC Name: tert-butyl 2-[2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)Cn1ccnc1CN(CCc1ccc(S(N)(=O)=O)cc1)Cc1nccn1CC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H40N6O6S/c1-27(2,3)39-25(35)19-33-15-12-30-23(33)17-32(14-11-21-7-9-22(10-8-21)41(29,37)38)18-24-31-13-16-34(24)20-26(36)40-28(4,5)6/h7-10,12-13,15-16H,11,14,17-20H2,1-6H3,(H2,29,37,38)
• InChIKey: VEVDLEHBPWVRTQ-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 151.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetate?

The IUPAC name of tert-butyl 2-[2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetate (CID 46218954) is tert-butyl 2-[2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1ccnc1CN(CCc1ccc(S(N)(=O)=O)cc1)Cc1nccn1CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetate?

The InChIKey is VEVDLEHBPWVRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O6S/c1-27(2,3)39-25(35)19-33-15-12-30-23(33)17-32(14-11-21-7-9-22(10-8-21)41(29,37)38)18-24-31-13-16-34(24)20-26(36)40-28(4,5)6/h7-10,12-13,15-16H,11,14,17-20H2,1-6H3,(H2,29,37,38).

What are the key properties of tert-butyl 2-[2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetate?

tert-butyl 2-[2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetate has a molecular weight of 588.73 g/mol, XLogP of 2.66, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetate is sourced from PubChem (CID 46218954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).