[(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] 2,2-dimethylpropanoate

C26H34BrN7O3 — CID 170650398

About [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] 2,2-dimethylpropanoate

[(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] 2,2-dimethylpropanoate (PubChem CID 170650398) has the molecular formula C26H34BrN7O3 and a molecular weight of 572.51 g/mol. Its IUPAC name is [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] 2,2-dimethylpropanoate
• PubChem CID: 170650398
• Molecular Formula: C26H34BrN7O3
• Molecular Weight: 572.51 g/mol
• Exact Mass: 571.19
• IUPAC Name: [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] 2,2-dimethylpropanoate
• SMILES: CC[C@H](C(=O)N1CCN=C1Nc1ccc2[nH]cnc2c1Br)[C@H](COC(=O)C(C)(C)C)Cc1cncn1C
• InChI: InChI=1S/C26H34BrN7O3/c1-6-18(16(11-17-12-28-15-33(17)5)13-37-24(36)26(2,3)4)23(35)34-10-9-29-25(34)32-19-7-8-20-22(21(19)27)31-14-30-20/h7-8,12,14-16,18H,6,9-11,13H2,1-5H3,(H,29,32)(H,30,31)/t16-,18-/m0/s1
• InChIKey: RKKVGFAAQPNNAW-WMZOPIPTSA-N
• XLogP: 4.14
• TPSA: 117.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.51
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] 2,2-dimethylpropanoate (CID 170650398) is [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] 2,2-dimethylpropanoate is CC[C@H](C(=O)N1CCN=C1Nc1ccc2[nH]cnc2c1Br)[C@H](COC(=O)C(C)(C)C)Cc1cncn1C.

What is the InChIKey of [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] 2,2-dimethylpropanoate?

The InChIKey is RKKVGFAAQPNNAW-WMZOPIPTSA-N. The full InChI is InChI=1S/C26H34BrN7O3/c1-6-18(16(11-17-12-28-15-33(17)5)13-37-24(36)26(2,3)4)23(35)34-10-9-29-25(34)32-19-7-8-20-22(21(19)27)31-14-30-20/h7-8,12,14-16,18H,6,9-11,13H2,1-5H3,(H,29,32)(H,30,31)/t16-,18-/m0/s1.

What are the key properties of [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] 2,2-dimethylpropanoate?

[(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] 2,2-dimethylpropanoate has a molecular weight of 572.51 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 170650398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).