2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid

C36H41N3O3S — CID 58655620

About 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid

2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid (PubChem CID 58655620) has the molecular formula C36H41N3O3S and a molecular weight of 595.81 g/mol. Its IUPAC name is 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid
• PubChem CID: 58655620
• Molecular Formula: C36H41N3O3S
• Molecular Weight: 595.81 g/mol
• Exact Mass: 595.29
• IUPAC Name: 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid
• SMILES: CCCC(CCC)c1ccc(OCc2ccc(-c3ccc(CN(CC(=O)O)Cc4nc5ccccc5n4C)s3)cc2)cc1
• InChI: InChI=1S/C36H41N3O3S/c1-4-8-27(9-5-2)28-16-18-30(19-17-28)42-25-26-12-14-29(15-13-26)34-21-20-31(43-34)22-39(24-36(40)41)23-35-37-32-10-6-7-11-33(32)38(35)3/h6-7,10-21,27H,4-5,8-9,22-25H2,1-3H3,(H,40,41)
• InChIKey: FWLUEFWOKDNQHX-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.81
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid?

The IUPAC name of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid (CID 58655620) is 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid.

What is the SMILES notation for 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid?

The canonical SMILES for 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid is CCCC(CCC)c1ccc(OCc2ccc(-c3ccc(CN(CC(=O)O)Cc4nc5ccccc5n4C)s3)cc2)cc1.

What is the InChIKey of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid?

The InChIKey is FWLUEFWOKDNQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O3S/c1-4-8-27(9-5-2)28-16-18-30(19-17-28)42-25-26-12-14-29(15-13-26)34-21-20-31(43-34)22-39(24-36(40)41)23-35-37-32-10-6-7-11-33(32)38(35)3/h6-7,10-21,27H,4-5,8-9,22-25H2,1-3H3,(H,40,41).

What are the key properties of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid?

2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid has a molecular weight of 595.81 g/mol, XLogP of 8.65, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid is sourced from PubChem (CID 58655620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).