2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C42H38N6O3 — CID 70050216

About 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 70050216) has the molecular formula C42H38N6O3 and a molecular weight of 674.81 g/mol. Its IUPAC name is 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• PubChem CID: 70050216
• Molecular Formula: C42H38N6O3
• Molecular Weight: 674.81 g/mol
• Exact Mass: 674.30
• IUPAC Name: 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• SMILES: CCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C42H38N6O3/c1-4-36-43-38(41(2,3)51)37(40(49)50)47(36)28-29-24-26-30(27-25-29)34-22-14-15-23-35(34)39-44-45-46-48(39)42(31-16-8-5-9-17-31,32-18-10-6-11-19-32)33-20-12-7-13-21-33/h5-27,51H,4,28H2,1-3H3,(H,49,50)
• InChIKey: KVABCOZTSNJBJV-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 118.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.81
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The IUPAC name of 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 70050216) is 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

What is the SMILES notation for 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The canonical SMILES for 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The InChIKey is KVABCOZTSNJBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N6O3/c1-4-36-43-38(41(2,3)51)37(40(49)50)47(36)28-29-24-26-30(27-25-29)34-22-14-15-23-35(34)39-44-45-46-48(39)42(31-16-8-5-9-17-31,32-18-10-6-11-19-32)33-20-12-7-13-21-33/h5-27,51H,4,28H2,1-3H3,(H,49,50).

What are the key properties of 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 674.81 g/mol, XLogP of 7.58, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 70050216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).