tert-butyl N-[3-[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(piperazine-1-carbonyl)amino]propyl]carbamate;ethane

C36H54N6O3 — CID 143412029

About tert-butyl N-[3-[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(piperazine-1-carbonyl)amino]propyl]carbamate;ethane

tert-butyl N-[3-[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(piperazine-1-carbonyl)amino]propyl]carbamate;ethane (PubChem CID 143412029) has the molecular formula C36H54N6O3 and a molecular weight of 618.87 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(piperazine-1-carbonyl)amino]propyl]carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(piperazine-1-carbonyl)amino]propyl]carbamate;ethane
• PubChem CID: 143412029
• Molecular Formula: C36H54N6O3
• Molecular Weight: 618.87 g/mol
• Exact Mass: 618.43
• IUPAC Name: tert-butyl N-[3-[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(piperazine-1-carbonyl)amino]propyl]carbamate;ethane
• SMILES: CC.CC(C)(C)OC(=O)NCCCN(C(=O)N1CCNCC1)C(c1nc(-c2ccccc2)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C34H48N6O3.C2H6/c1-33(2,3)29(30-37-28(27-16-11-8-12-17-27)25-39(30)24-26-14-9-7-10-15-26)40(32(42)38-22-19-35-20-23-38)21-13-18-36-31(41)43-34(4,5)6;1-2/h7-12,14-17,25,29,35H,13,18-24H2,1-6H3,(H,36,41);1-2H3
• InChIKey: LERHFAZEJFQWAN-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.87
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(piperazine-1-carbonyl)amino]propyl]carbamate;ethane?

The IUPAC name of tert-butyl N-[3-[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(piperazine-1-carbonyl)amino]propyl]carbamate;ethane (CID 143412029) is tert-butyl N-[3-[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(piperazine-1-carbonyl)amino]propyl]carbamate;ethane.

What is the SMILES notation for tert-butyl N-[3-[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(piperazine-1-carbonyl)amino]propyl]carbamate;ethane?

The canonical SMILES for tert-butyl N-[3-[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(piperazine-1-carbonyl)amino]propyl]carbamate;ethane is CC.CC(C)(C)OC(=O)NCCCN(C(=O)N1CCNCC1)C(c1nc(-c2ccccc2)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(piperazine-1-carbonyl)amino]propyl]carbamate;ethane?

The InChIKey is LERHFAZEJFQWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N6O3.C2H6/c1-33(2,3)29(30-37-28(27-16-11-8-12-17-27)25-39(30)24-26-14-9-7-10-15-26)40(32(42)38-22-19-35-20-23-38)21-13-18-36-31(41)43-34(4,5)6;1-2/h7-12,14-17,25,29,35H,13,18-24H2,1-6H3,(H,36,41);1-2H3.

What are the key properties of tert-butyl N-[3-[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(piperazine-1-carbonyl)amino]propyl]carbamate;ethane?

tert-butyl N-[3-[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(piperazine-1-carbonyl)amino]propyl]carbamate;ethane has a molecular weight of 618.87 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(piperazine-1-carbonyl)amino]propyl]carbamate;ethane is sourced from PubChem (CID 143412029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).