tert-butyl N-[1-[5-[4-[4-[2-[1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclobutyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclobutyl]carbamate

C36H46N6O4 — CID 134421133

About tert-butyl N-[1-[5-[4-[4-[2-[1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclobutyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclobutyl]carbamate

tert-butyl N-[1-[5-[4-[4-[2-[1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclobutyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclobutyl]carbamate (PubChem CID 134421133) has the molecular formula C36H46N6O4 and a molecular weight of 626.80 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[4-[4-[2-[1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclobutyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[4-[4-[2-[1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclobutyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclobutyl]carbamate
• PubChem CID: 134421133
• Molecular Formula: C36H46N6O4
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.36
• IUPAC Name: tert-butyl N-[1-[5-[4-[4-[2-[1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclobutyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(c2ncc(-c3ccc(-c4ccc(-c5cnc(C6(NC(O)OC(C)(C)C)CCC6)[nH]5)cc4)cc3)[nH]2)CCC1
• InChI: InChI=1S/C36H46N6O4/c1-33(2,3)45-31(43)41-35(17-7-18-35)29-37-21-27(39-29)25-13-9-23(10-14-25)24-11-15-26(16-12-24)28-22-38-30(40-28)36(19-8-20-36)42-32(44)46-34(4,5)6/h9-16,21-22,31,41,43H,7-8,17-20H2,1-6H3,(H,37,39)(H,38,40)(H,42,44)
• InChIKey: QQTLCWUCSMGQMQ-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 137.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[4-[4-[2-[1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclobutyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-[4-[4-[2-[1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclobutyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclobutyl]carbamate (CID 134421133) is tert-butyl N-[1-[5-[4-[4-[2-[1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclobutyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-[4-[4-[2-[1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclobutyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-[4-[4-[2-[1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclobutyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ncc(-c3ccc(-c4ccc(-c5cnc(C6(NC(O)OC(C)(C)C)CCC6)[nH]5)cc4)cc3)[nH]2)CCC1.

What is the InChIKey of tert-butyl N-[1-[5-[4-[4-[2-[1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclobutyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclobutyl]carbamate?

The InChIKey is QQTLCWUCSMGQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O4/c1-33(2,3)45-31(43)41-35(17-7-18-35)29-37-21-27(39-29)25-13-9-23(10-14-25)24-11-15-26(16-12-24)28-22-38-30(40-28)36(19-8-20-36)42-32(44)46-34(4,5)6/h9-16,21-22,31,41,43H,7-8,17-20H2,1-6H3,(H,37,39)(H,38,40)(H,42,44).

What are the key properties of tert-butyl N-[1-[5-[4-[4-[2-[1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclobutyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclobutyl]carbamate?

tert-butyl N-[1-[5-[4-[4-[2-[1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclobutyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclobutyl]carbamate has a molecular weight of 626.80 g/mol, XLogP of 7.10, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[4-[4-[2-[1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclobutyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclobutyl]carbamate is sourced from PubChem (CID 134421133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).