2-bromo-4-[[4-chloro-2-ethyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid

C21H27BrClN3O3S — CID 87218509

About 2-bromo-4-[[4-chloro-2-ethyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid

2-bromo-4-[[4-chloro-2-ethyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 87218509) has the molecular formula C21H27BrClN3O3S and a molecular weight of 516.89 g/mol. Its IUPAC name is 2-bromo-4-[[4-chloro-2-ethyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-bromo-4-[[4-chloro-2-ethyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
• PubChem CID: 87218509
• Molecular Formula: C21H27BrClN3O3S
• Molecular Weight: 516.89 g/mol
• Exact Mass: 515.06
• IUPAC Name: 2-bromo-4-[[4-chloro-2-ethyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
• SMILES: CCc1nc(Cl)c(CNC(=O)[C@@H](CS)CC(C)C)n1Cc1ccc(C(=O)O)c(Br)c1
• InChI: InChI=1S/C21H27BrClN3O3S/c1-4-18-25-19(23)17(9-24-20(27)14(11-30)7-12(2)3)26(18)10-13-5-6-15(21(28)29)16(22)8-13/h5-6,8,12,14,30H,4,7,9-11H2,1-3H3,(H,24,27)(H,28,29)/t14-/m1/s1
• InChIKey: LGCLDXDKAMNGSH-CQSZACIVSA-N
• XLogP: 4.82
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.89
LogP ≤ 5	4.82
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-chloro-2-ethyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid?

The IUPAC name of 2-bromo-4-[[4-chloro-2-ethyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid (CID 87218509) is 2-bromo-4-[[4-chloro-2-ethyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid.

What is the SMILES notation for 2-bromo-4-[[4-chloro-2-ethyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid?

The canonical SMILES for 2-bromo-4-[[4-chloro-2-ethyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid is CCc1nc(Cl)c(CNC(=O)[C@@H](CS)CC(C)C)n1Cc1ccc(C(=O)O)c(Br)c1.

What is the InChIKey of 2-bromo-4-[[4-chloro-2-ethyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid?

The InChIKey is LGCLDXDKAMNGSH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27BrClN3O3S/c1-4-18-25-19(23)17(9-24-20(27)14(11-30)7-12(2)3)26(18)10-13-5-6-15(21(28)29)16(22)8-13/h5-6,8,12,14,30H,4,7,9-11H2,1-3H3,(H,24,27)(H,28,29)/t14-/m1/s1.

What are the key properties of 2-bromo-4-[[4-chloro-2-ethyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid?

2-bromo-4-[[4-chloro-2-ethyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 516.89 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-[[4-chloro-2-ethyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 87218509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).