tert-butyl 2-[5-[4-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C36H44N6O4 — CID 91239161

About tert-butyl 2-[5-[4-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[4-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 91239161) has the molecular formula C36H44N6O4 and a molecular weight of 624.79 g/mol. Its IUPAC name is tert-butyl 2-[5-[4-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[4-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 91239161
• Molecular Formula: C36H44N6O4
• Molecular Weight: 624.79 g/mol
• Exact Mass: 624.34
• IUPAC Name: tert-butyl 2-[5-[4-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc4nc(C5CCCN5C(O)OC(C)(C)C)[nH]c4c3)cc2)[nH]1
• InChI: InChI=1S/C36H44N6O4/c1-35(2,3)45-33(43)41-19-7-9-29(41)31-37-22-28(40-31)25-16-13-23(14-17-25)11-12-24-15-18-26-27(21-24)39-32(38-26)30-10-8-20-42(30)34(44)46-36(4,5)6/h13-18,21-22,29-30,34,44H,7-10,19-20H2,1-6H3,(H,37,40)(H,38,39)
• InChIKey: GEAACWWDDDRISX-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 119.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.79
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[4-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-[4-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 91239161) is tert-butyl 2-[5-[4-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-[4-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-[4-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc4nc(C5CCCN5C(O)OC(C)(C)C)[nH]c4c3)cc2)[nH]1.

What is the InChIKey of tert-butyl 2-[5-[4-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is GEAACWWDDDRISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O4/c1-35(2,3)45-33(43)41-19-7-9-29(41)31-37-22-28(40-31)25-16-13-23(14-17-25)11-12-24-15-18-26-27(21-24)39-32(38-26)30-10-8-20-42(30)34(44)46-36(4,5)6/h13-18,21-22,29-30,34,44H,7-10,19-20H2,1-6H3,(H,37,40)(H,38,39).

What are the key properties of tert-butyl 2-[5-[4-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[5-[4-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 624.79 g/mol, XLogP of 6.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[4-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91239161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).