ethyl 2-[[2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carbonyl]amino]acetate

C46H42N8O4 — CID 54563582

About ethyl 2-[[2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carbonyl]amino]acetate

ethyl 2-[[2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carbonyl]amino]acetate (PubChem CID 54563582) has the molecular formula C46H42N8O4 and a molecular weight of 770.89 g/mol. Its IUPAC name is ethyl 2-[[2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carbonyl]amino]acetate
• PubChem CID: 54563582
• Molecular Formula: C46H42N8O4
• Molecular Weight: 770.89 g/mol
• Exact Mass: 770.33
• IUPAC Name: ethyl 2-[[2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carbonyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)c1cccc2nc(OCC)n(Cc3ccc(-n4cc(C)cc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c12
• InChI: InChI=1S/C46H42N8O4/c1-4-57-41(55)29-47-44(56)38-22-15-23-39-42(38)53(45(48-39)58-5-2)31-33-24-26-37(27-25-33)52-30-32(3)28-40(52)43-49-50-51-54(43)46(34-16-9-6-10-17-34,35-18-11-7-12-19-35)36-20-13-8-14-21-36/h6-28,30H,4-5,29,31H2,1-3H3,(H,47,56)
• InChIKey: ZSGVNCOEMBVGRY-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 130.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.89
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carbonyl]amino]acetate?

The IUPAC name of ethyl 2-[[2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carbonyl]amino]acetate (CID 54563582) is ethyl 2-[[2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carbonyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carbonyl]amino]acetate?

The canonical SMILES for ethyl 2-[[2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1cccc2nc(OCC)n(Cc3ccc(-n4cc(C)cc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c12.

What is the InChIKey of ethyl 2-[[2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carbonyl]amino]acetate?

The InChIKey is ZSGVNCOEMBVGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N8O4/c1-4-57-41(55)29-47-44(56)38-22-15-23-39-42(38)53(45(48-39)58-5-2)31-33-24-26-37(27-25-33)52-30-32(3)28-40(52)43-49-50-51-54(43)46(34-16-9-6-10-17-34,35-18-11-7-12-19-35)36-20-13-8-14-21-36/h6-28,30H,4-5,29,31H2,1-3H3,(H,47,56).

What are the key properties of ethyl 2-[[2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carbonyl]amino]acetate?

ethyl 2-[[2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carbonyl]amino]acetate has a molecular weight of 770.89 g/mol, XLogP of 7.37, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carbonyl]amino]acetate is sourced from PubChem (CID 54563582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).