5-(2-methylprop-2-enoylamino)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C44H38N7O3- — CID 86752767

About 5-(2-methylprop-2-enoylamino)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

5-(2-methylprop-2-enoylamino)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 86752767) has the molecular formula C44H38N7O3- and a molecular weight of 712.83 g/mol. Its IUPAC name is 5-(2-methylprop-2-enoylamino)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: 5-(2-methylprop-2-enoylamino)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 86752767
• Molecular Formula: C44H38N7O3-
• Molecular Weight: 712.83 g/mol
• Exact Mass: 712.30
• IUPAC Name: 5-(2-methylprop-2-enoylamino)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: C=C(C)C(=O)Nc1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c1C(=O)[O-]
• InChI: InChI=1S/C44H39N7O3/c1-4-16-38-45-40(46-42(52)30(2)3)39(43(53)54)50(38)29-31-25-27-32(28-26-31)36-23-14-15-24-37(36)41-47-48-49-51(41)44(33-17-8-5-9-18-33,34-19-10-6-11-20-34)35-21-12-7-13-22-35/h5-15,17-28H,2,4,16,29H2,1,3H3,(H,46,52)(H,53,54)/p-1
• InChIKey: FHQVWQURNAOSSM-UHFFFAOYSA-M
• XLogP: 6.92
• TPSA: 130.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.83
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylprop-2-enoylamino)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of 5-(2-methylprop-2-enoylamino)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 86752767) is 5-(2-methylprop-2-enoylamino)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for 5-(2-methylprop-2-enoylamino)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for 5-(2-methylprop-2-enoylamino)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is C=C(C)C(=O)Nc1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c1C(=O)[O-].

What is the InChIKey of 5-(2-methylprop-2-enoylamino)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is FHQVWQURNAOSSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H39N7O3/c1-4-16-38-45-40(46-42(52)30(2)3)39(43(53)54)50(38)29-31-25-27-32(28-26-31)36-23-14-15-24-37(36)41-47-48-49-51(41)44(33-17-8-5-9-18-33,34-19-10-6-11-20-34)35-21-12-7-13-22-35/h5-15,17-28H,2,4,16,29H2,1,3H3,(H,46,52)(H,53,54)/p-1.

What are the key properties of 5-(2-methylprop-2-enoylamino)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

5-(2-methylprop-2-enoylamino)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 712.83 g/mol, XLogP of 6.92, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-methylprop-2-enoylamino)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 86752767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).