5-(2-hydroxypropan-2-yl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[[4-(2-oxalophenyl)phenyl]methyl]imidazole-4-carboxylic acid

C29H33N3O8 — CID 19378943

About 5-(2-hydroxypropan-2-yl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[[4-(2-oxalophenyl)phenyl]methyl]imidazole-4-carboxylic acid

5-(2-hydroxypropan-2-yl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[[4-(2-oxalophenyl)phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 19378943) has the molecular formula C29H33N3O8 and a molecular weight of 551.60 g/mol. Its IUPAC name is 5-(2-hydroxypropan-2-yl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[[4-(2-oxalophenyl)phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-(2-hydroxypropan-2-yl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[[4-(2-oxalophenyl)phenyl]methyl]imidazole-4-carboxylic acid
• PubChem CID: 19378943
• Molecular Formula: C29H33N3O8
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.23
• IUPAC Name: 5-(2-hydroxypropan-2-yl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[[4-(2-oxalophenyl)phenyl]methyl]imidazole-4-carboxylic acid
• SMILES: CN(Cc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)C(=O)O)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H33N3O8/c1-28(2,3)40-27(38)31(6)16-21-30-24(29(4,5)39)22(25(34)35)32(21)15-17-11-13-18(14-12-17)19-9-7-8-10-20(19)23(33)26(36)37/h7-14,39H,15-16H2,1-6H3,(H,34,35)(H,36,37)
• InChIKey: DYLVKAYJCGLNHD-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 159.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxypropan-2-yl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[[4-(2-oxalophenyl)phenyl]methyl]imidazole-4-carboxylic acid?

The IUPAC name of 5-(2-hydroxypropan-2-yl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[[4-(2-oxalophenyl)phenyl]methyl]imidazole-4-carboxylic acid (CID 19378943) is 5-(2-hydroxypropan-2-yl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[[4-(2-oxalophenyl)phenyl]methyl]imidazole-4-carboxylic acid.

What is the SMILES notation for 5-(2-hydroxypropan-2-yl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[[4-(2-oxalophenyl)phenyl]methyl]imidazole-4-carboxylic acid?

The canonical SMILES for 5-(2-hydroxypropan-2-yl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[[4-(2-oxalophenyl)phenyl]methyl]imidazole-4-carboxylic acid is CN(Cc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)C(=O)O)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of 5-(2-hydroxypropan-2-yl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[[4-(2-oxalophenyl)phenyl]methyl]imidazole-4-carboxylic acid?

The InChIKey is DYLVKAYJCGLNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O8/c1-28(2,3)40-27(38)31(6)16-21-30-24(29(4,5)39)22(25(34)35)32(21)15-17-11-13-18(14-12-17)19-9-7-8-10-20(19)23(33)26(36)37/h7-14,39H,15-16H2,1-6H3,(H,34,35)(H,36,37).

What are the key properties of 5-(2-hydroxypropan-2-yl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[[4-(2-oxalophenyl)phenyl]methyl]imidazole-4-carboxylic acid?

5-(2-hydroxypropan-2-yl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[[4-(2-oxalophenyl)phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 551.60 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-hydroxypropan-2-yl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[[4-(2-oxalophenyl)phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 19378943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).