(2S)-4-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazol-1-yl]-2-[(3-methylimidazol-4-yl)methyl]-4-oxobutanoic acid

C19H20BrN7O3 — CID 175519927

About (2S)-4-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazol-1-yl]-2-[(3-methylimidazol-4-yl)methyl]-4-oxobutanoic acid

(2S)-4-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazol-1-yl]-2-[(3-methylimidazol-4-yl)methyl]-4-oxobutanoic acid (PubChem CID 175519927) has the molecular formula C19H20BrN7O3 and a molecular weight of 474.32 g/mol. Its IUPAC name is (2S)-4-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazol-1-yl]-2-[(3-methylimidazol-4-yl)methyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazol-1-yl]-2-[(3-methylimidazol-4-yl)methyl]-4-oxobutanoic acid
• PubChem CID: 175519927
• Molecular Formula: C19H20BrN7O3
• Molecular Weight: 474.32 g/mol
• Exact Mass: 473.08
• IUPAC Name: (2S)-4-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazol-1-yl]-2-[(3-methylimidazol-4-yl)methyl]-4-oxobutanoic acid
• SMILES: Cn1cncc1C[C@@H](CC(=O)N1CCN=C1Nc1ccc2[nH]cnc2c1Br)C(=O)O
• InChI: InChI=1S/C19H20BrN7O3/c1-26-10-21-8-12(26)6-11(18(29)30)7-15(28)27-5-4-22-19(27)25-13-2-3-14-17(16(13)20)24-9-23-14/h2-3,8-11H,4-7H2,1H3,(H,22,25)(H,23,24)(H,29,30)/t11-/m0/s1
• InChIKey: UAGHTNUXNPHPAQ-NSHDSACASA-N
• XLogP: 2.00
• TPSA: 128.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.32
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazol-1-yl]-2-[(3-methylimidazol-4-yl)methyl]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazol-1-yl]-2-[(3-methylimidazol-4-yl)methyl]-4-oxobutanoic acid (CID 175519927) is (2S)-4-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazol-1-yl]-2-[(3-methylimidazol-4-yl)methyl]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazol-1-yl]-2-[(3-methylimidazol-4-yl)methyl]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazol-1-yl]-2-[(3-methylimidazol-4-yl)methyl]-4-oxobutanoic acid is Cn1cncc1C[C@@H](CC(=O)N1CCN=C1Nc1ccc2[nH]cnc2c1Br)C(=O)O.

What is the InChIKey of (2S)-4-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazol-1-yl]-2-[(3-methylimidazol-4-yl)methyl]-4-oxobutanoic acid?

The InChIKey is UAGHTNUXNPHPAQ-NSHDSACASA-N. The full InChI is InChI=1S/C19H20BrN7O3/c1-26-10-21-8-12(26)6-11(18(29)30)7-15(28)27-5-4-22-19(27)25-13-2-3-14-17(16(13)20)24-9-23-14/h2-3,8-11H,4-7H2,1H3,(H,22,25)(H,23,24)(H,29,30)/t11-/m0/s1.

What are the key properties of (2S)-4-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazol-1-yl]-2-[(3-methylimidazol-4-yl)methyl]-4-oxobutanoic acid?

(2S)-4-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazol-1-yl]-2-[(3-methylimidazol-4-yl)methyl]-4-oxobutanoic acid has a molecular weight of 474.32 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazol-1-yl]-2-[(3-methylimidazol-4-yl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 175519927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).