butyl 2-[4-[[6-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

C34H37N5O3 — CID 67713827

About butyl 2-[4-[[6-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

butyl 2-[4-[[6-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 67713827) has the molecular formula C34H37N5O3 and a molecular weight of 563.70 g/mol. Its IUPAC name is butyl 2-[4-[[6-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: butyl 2-[4-[[6-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
• PubChem CID: 67713827
• Molecular Formula: C34H37N5O3
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.29
• IUPAC Name: butyl 2-[4-[[6-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
• SMILES: CCCCOC(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c(C)cc(-c4cn(CC(N)=O)cn4)cc32)cc1
• InChI: InChI=1S/C34H37N5O3/c1-4-6-16-42-34(41)28-11-8-7-10-27(28)25-14-12-24(13-15-25)19-39-30-18-26(29-20-38(22-36-29)21-31(35)40)17-23(3)33(30)37-32(39)9-5-2/h7-8,10-15,17-18,20,22H,4-6,9,16,19,21H2,1-3H3,(H2,35,40)
• InChIKey: SGRAAYPSOLMVKO-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 105.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[[6-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The IUPAC name of butyl 2-[4-[[6-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 67713827) is butyl 2-[4-[[6-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

What is the SMILES notation for butyl 2-[4-[[6-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The canonical SMILES for butyl 2-[4-[[6-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCCOC(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c(C)cc(-c4cn(CC(N)=O)cn4)cc32)cc1.

What is the InChIKey of butyl 2-[4-[[6-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The InChIKey is SGRAAYPSOLMVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O3/c1-4-6-16-42-34(41)28-11-8-7-10-27(28)25-14-12-24(13-15-25)19-39-30-18-26(29-20-38(22-36-29)21-31(35)40)17-23(3)33(30)37-32(39)9-5-2/h7-8,10-15,17-18,20,22H,4-6,9,16,19,21H2,1-3H3,(H2,35,40).

What are the key properties of butyl 2-[4-[[6-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

butyl 2-[4-[[6-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 563.70 g/mol, XLogP of 6.32, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[4-[[6-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 67713827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).