2-bromo-4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid

C27H34BrN3O3S — CID 87550144

About 2-bromo-4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid

2-bromo-4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid (PubChem CID 87550144) has the molecular formula C27H34BrN3O3S and a molecular weight of 560.56 g/mol. Its IUPAC name is 2-bromo-4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-bromo-4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid
• PubChem CID: 87550144
• Molecular Formula: C27H34BrN3O3S
• Molecular Weight: 560.56 g/mol
• Exact Mass: 559.15
• IUPAC Name: 2-bromo-4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid
• SMILES: CCCc1nc2c(C)cc(CNC(=O)C(CS)CC(C)C)cc2n1Cc1ccc(C(=O)O)c(Br)c1
• InChI: InChI=1S/C27H34BrN3O3S/c1-5-6-24-30-25-17(4)10-19(13-29-26(32)20(15-35)9-16(2)3)12-23(25)31(24)14-18-7-8-21(27(33)34)22(28)11-18/h7-8,10-12,16,20,35H,5-6,9,13-15H2,1-4H3,(H,29,32)(H,33,34)
• InChIKey: PIMZINIUGVQDCI-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid?

The IUPAC name of 2-bromo-4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid (CID 87550144) is 2-bromo-4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid.

What is the SMILES notation for 2-bromo-4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid?

The canonical SMILES for 2-bromo-4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid is CCCc1nc2c(C)cc(CNC(=O)C(CS)CC(C)C)cc2n1Cc1ccc(C(=O)O)c(Br)c1.

What is the InChIKey of 2-bromo-4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid?

The InChIKey is PIMZINIUGVQDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrN3O3S/c1-5-6-24-30-25-17(4)10-19(13-29-26(32)20(15-35)9-16(2)3)12-23(25)31(24)14-18-7-8-21(27(33)34)22(28)11-18/h7-8,10-12,16,20,35H,5-6,9,13-15H2,1-4H3,(H,29,32)(H,33,34).

What are the key properties of 2-bromo-4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid?

2-bromo-4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 560.56 g/mol, XLogP of 6.01, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 87550144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).