tert-butyl 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]-3-methylpiperazine-1-carboxylate

C29H33BrN8O4 — CID 59349400

About tert-butyl 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 59349400) has the molecular formula C29H33BrN8O4 and a molecular weight of 637.54 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 59349400
• Molecular Formula: C29H33BrN8O4
• Molecular Weight: 637.54 g/mol
• Exact Mass: 636.18
• IUPAC Name: tert-butyl 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]-3-methylpiperazine-1-carboxylate
• SMILES: Cc1ccc(Br)cc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3C)cc2[nH]1
• InChI: InChI=1S/C29H33BrN8O4/c1-16-6-7-18(30)12-21(16)33-25(39)23-24(32-15-31-23)26(40)36-27-34-20-9-8-19(13-22(20)35-27)38-11-10-37(14-17(38)2)28(41)42-29(3,4)5/h6-9,12-13,15,17H,10-11,14H2,1-5H3,(H,31,32)(H,33,39)(H2,34,35,36,40)
• InChIKey: VFQBPEWUEQUGKK-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 148.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.54
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]-3-methylpiperazine-1-carboxylate (CID 59349400) is tert-butyl 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]-3-methylpiperazine-1-carboxylate is Cc1ccc(Br)cc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3C)cc2[nH]1.

What is the InChIKey of tert-butyl 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is VFQBPEWUEQUGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN8O4/c1-16-6-7-18(30)12-21(16)33-25(39)23-24(32-15-31-23)26(40)36-27-34-20-9-8-19(13-22(20)35-27)38-11-10-37(14-17(38)2)28(41)42-29(3,4)5/h6-9,12-13,15,17H,10-11,14H2,1-5H3,(H,31,32)(H,33,39)(H2,34,35,36,40).

What are the key properties of tert-butyl 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 637.54 g/mol, XLogP of 5.31, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 59349400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).