3-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid

C32H33N7O7 — CID 70324478

About 3-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid

3-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid (PubChem CID 70324478) has the molecular formula C32H33N7O7 and a molecular weight of 627.66 g/mol. Its IUPAC name is 3-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid
• PubChem CID: 70324478
• Molecular Formula: C32H33N7O7
• Molecular Weight: 627.66 g/mol
• Exact Mass: 627.24
• IUPAC Name: 3-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid
• SMILES: CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn(C(=O)c3cccc(CON(O)O)c3)n2)cc1
• InChI: InChI=1S/C32H33N7O7/c1-4-8-26-33-28(32(2,3)43)27(31(41)42)37(26)18-20-13-15-22(16-14-20)24-11-5-6-12-25(24)29-34-36-38(35-29)30(40)23-10-7-9-21(17-23)19-46-39(44)45/h5-7,9-17,43-45H,4,8,18-19H2,1-3H3,(H,41,42)
• InChIKey: UGDXRENHPPZVKP-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 188.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.66
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid?

The IUPAC name of 3-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid (CID 70324478) is 3-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid.

What is the SMILES notation for 3-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid?

The canonical SMILES for 3-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid is CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn(C(=O)c3cccc(CON(O)O)c3)n2)cc1.

What is the InChIKey of 3-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid?

The InChIKey is UGDXRENHPPZVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O7/c1-4-8-26-33-28(32(2,3)43)27(31(41)42)37(26)18-20-13-15-22(16-14-20)24-11-5-6-12-25(24)29-34-36-38(35-29)30(40)23-10-7-9-21(17-23)19-46-39(44)45/h5-7,9-17,43-45H,4,8,18-19H2,1-3H3,(H,41,42).

What are the key properties of 3-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid?

3-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid has a molecular weight of 627.66 g/mol, XLogP of 4.33, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid is sourced from PubChem (CID 70324478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).