tert-butyl 2-[[1-[5-[4-[4-[2-[2,2-dimethyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetate

C40H52N6O6 — CID 123955474

About tert-butyl 2-[[1-[5-[4-[4-[2-[2,2-dimethyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetate

tert-butyl 2-[[1-[5-[4-[4-[2-[2,2-dimethyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetate (PubChem CID 123955474) has the molecular formula C40H52N6O6 and a molecular weight of 712.89 g/mol. Its IUPAC name is tert-butyl 2-[[1-[5-[4-[4-[2-[2,2-dimethyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-[5-[4-[4-[2-[2,2-dimethyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetate
• PubChem CID: 123955474
• Molecular Formula: C40H52N6O6
• Molecular Weight: 712.89 g/mol
• Exact Mass: 712.39
• IUPAC Name: tert-butyl 2-[[1-[5-[4-[4-[2-[2,2-dimethyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetate
• SMILES: CC(C)(C)OC(=O)C(=O)NC(c1ncc(-c2ccc(-c3ccc(-c4cnc(C(NC(=O)C(=O)OC(C)(C)C)C(C)(C)C)[nH]4)cc3)cc2)[nH]1)C(C)(C)C
• InChI: InChI=1S/C40H52N6O6/c1-37(2,3)29(45-33(47)35(49)51-39(7,8)9)31-41-21-27(43-31)25-17-13-23(14-18-25)24-15-19-26(20-16-24)28-22-42-32(44-28)30(38(4,5)6)46-34(48)36(50)52-40(10,11)12/h13-22,29-30H,1-12H3,(H,41,43)(H,42,44)(H,45,47)(H,46,48)
• InChIKey: ZQAHHAVRCGXNQX-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 168.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.89
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[5-[4-[4-[2-[2,2-dimethyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetate?

The IUPAC name of tert-butyl 2-[[1-[5-[4-[4-[2-[2,2-dimethyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetate (CID 123955474) is tert-butyl 2-[[1-[5-[4-[4-[2-[2,2-dimethyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetate.

What is the SMILES notation for tert-butyl 2-[[1-[5-[4-[4-[2-[2,2-dimethyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetate?

The canonical SMILES for tert-butyl 2-[[1-[5-[4-[4-[2-[2,2-dimethyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetate is CC(C)(C)OC(=O)C(=O)NC(c1ncc(-c2ccc(-c3ccc(-c4cnc(C(NC(=O)C(=O)OC(C)(C)C)C(C)(C)C)[nH]4)cc3)cc2)[nH]1)C(C)(C)C.

What is the InChIKey of tert-butyl 2-[[1-[5-[4-[4-[2-[2,2-dimethyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetate?

The InChIKey is ZQAHHAVRCGXNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N6O6/c1-37(2,3)29(45-33(47)35(49)51-39(7,8)9)31-41-21-27(43-31)25-17-13-23(14-18-25)24-15-19-26(20-16-24)28-22-42-32(44-28)30(38(4,5)6)46-34(48)36(50)52-40(10,11)12/h13-22,29-30H,1-12H3,(H,41,43)(H,42,44)(H,45,47)(H,46,48).

What are the key properties of tert-butyl 2-[[1-[5-[4-[4-[2-[2,2-dimethyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetate?

tert-butyl 2-[[1-[5-[4-[4-[2-[2,2-dimethyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetate has a molecular weight of 712.89 g/mol, XLogP of 7.22, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-[5-[4-[4-[2-[2,2-dimethyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetate is sourced from PubChem (CID 123955474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).