2-[4-[[6-[(2-amino-2-oxoethyl)-pentylamino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C32H38N4O3 — CID 70050532

About 2-[4-[[6-[(2-amino-2-oxoethyl)-pentylamino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-[(2-amino-2-oxoethyl)-pentylamino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 70050532) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is 2-[4-[[6-[(2-amino-2-oxoethyl)-pentylamino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-[(2-amino-2-oxoethyl)-pentylamino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 70050532
• Molecular Formula: C32H38N4O3
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.29
• IUPAC Name: 2-[4-[[6-[(2-amino-2-oxoethyl)-pentylamino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCCCN(CC(N)=O)c1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1
• InChI: InChI=1S/C32H38N4O3/c1-4-6-9-17-35(21-29(33)37)25-18-22(3)31-28(19-25)36(30(34-31)10-5-2)20-23-13-15-24(16-14-23)26-11-7-8-12-27(26)32(38)39/h7-8,11-16,18-19H,4-6,9-10,17,20-21H2,1-3H3,(H2,33,37)(H,38,39)
• InChIKey: ZRSDGPWTJABQQY-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 101.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[(2-amino-2-oxoethyl)-pentylamino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[6-[(2-amino-2-oxoethyl)-pentylamino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 70050532) is 2-[4-[[6-[(2-amino-2-oxoethyl)-pentylamino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[6-[(2-amino-2-oxoethyl)-pentylamino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[6-[(2-amino-2-oxoethyl)-pentylamino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCCN(CC(N)=O)c1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1.

What is the InChIKey of 2-[4-[[6-[(2-amino-2-oxoethyl)-pentylamino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is ZRSDGPWTJABQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-4-6-9-17-35(21-29(33)37)25-18-22(3)31-28(19-25)36(30(34-31)10-5-2)20-23-13-15-24(16-14-23)26-11-7-8-12-27(26)32(38)39/h7-8,11-16,18-19H,4-6,9-10,17,20-21H2,1-3H3,(H2,33,37)(H,38,39).

What are the key properties of 2-[4-[[6-[(2-amino-2-oxoethyl)-pentylamino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[6-[(2-amino-2-oxoethyl)-pentylamino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 526.68 g/mol, XLogP of 6.19, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-[(2-amino-2-oxoethyl)-pentylamino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 70050532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).