N-(3-amino-4-hydroxybutyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-2-(tetrazol-2-yl)acetamide

C28H36N8O2 — CID 76616075

About N-(3-amino-4-hydroxybutyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-2-(tetrazol-2-yl)acetamide

N-(3-amino-4-hydroxybutyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-2-(tetrazol-2-yl)acetamide (PubChem CID 76616075) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is N-(3-amino-4-hydroxybutyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-2-(tetrazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-(3-amino-4-hydroxybutyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-2-(tetrazol-2-yl)acetamide
• PubChem CID: 76616075
• Molecular Formula: C28H36N8O2
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.30
• IUPAC Name: N-(3-amino-4-hydroxybutyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-2-(tetrazol-2-yl)acetamide
• SMILES: CC(C)(C)C(c1nc(-c2ccccc2)cn1Cc1ccccc1)N(CCC(N)CO)C(=O)Cn1ncnn1
• InChI: InChI=1S/C28H36N8O2/c1-28(2,3)26(35(15-14-23(29)19-37)25(38)18-36-31-20-30-33-36)27-32-24(22-12-8-5-9-13-22)17-34(27)16-21-10-6-4-7-11-21/h4-13,17,20,23,26,37H,14-16,18-19,29H2,1-3H3
• InChIKey: DCBFDUKPSDOLOB-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 127.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-hydroxybutyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-2-(tetrazol-2-yl)acetamide?

The IUPAC name of N-(3-amino-4-hydroxybutyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-2-(tetrazol-2-yl)acetamide (CID 76616075) is N-(3-amino-4-hydroxybutyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-2-(tetrazol-2-yl)acetamide.

What is the SMILES notation for N-(3-amino-4-hydroxybutyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-2-(tetrazol-2-yl)acetamide?

The canonical SMILES for N-(3-amino-4-hydroxybutyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-2-(tetrazol-2-yl)acetamide is CC(C)(C)C(c1nc(-c2ccccc2)cn1Cc1ccccc1)N(CCC(N)CO)C(=O)Cn1ncnn1.

What is the InChIKey of N-(3-amino-4-hydroxybutyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-2-(tetrazol-2-yl)acetamide?

The InChIKey is DCBFDUKPSDOLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O2/c1-28(2,3)26(35(15-14-23(29)19-37)25(38)18-36-31-20-30-33-36)27-32-24(22-12-8-5-9-13-22)17-34(27)16-21-10-6-4-7-11-21/h4-13,17,20,23,26,37H,14-16,18-19,29H2,1-3H3.

What are the key properties of N-(3-amino-4-hydroxybutyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-2-(tetrazol-2-yl)acetamide?

N-(3-amino-4-hydroxybutyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-2-(tetrazol-2-yl)acetamide has a molecular weight of 516.65 g/mol, XLogP of 2.91, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-4-hydroxybutyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-2-(tetrazol-2-yl)acetamide is sourced from PubChem (CID 76616075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).