tert-butyl (3R)-3-benzyl-4-[1-[2-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate

C33H42N4O5 — CID 86631857

About tert-butyl (3R)-3-benzyl-4-[1-[2-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate

tert-butyl (3R)-3-benzyl-4-[1-[2-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 86631857) has the molecular formula C33H42N4O5 and a molecular weight of 574.72 g/mol. Its IUPAC name is tert-butyl (3R)-3-benzyl-4-[1-[2-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-benzyl-4-[1-[2-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
• PubChem CID: 86631857
• Molecular Formula: C33H42N4O5
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.32
• IUPAC Name: tert-butyl (3R)-3-benzyl-4-[1-[2-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2ncn(C3CCCCC3(O)CO)c2-c2ccccc2)[C@H](Cc2ccccc2)C1
• InChI: InChI=1S/C33H42N4O5/c1-32(2,3)42-31(40)35-18-19-36(26(21-35)20-24-12-6-4-7-13-24)30(39)28-29(25-14-8-5-9-15-25)37(23-34-28)27-16-10-11-17-33(27,41)22-38/h4-9,12-15,23,26-27,38,41H,10-11,16-22H2,1-3H3/t26-,27?,33?/m1/s1
• InChIKey: LWEWZGKMRVWASF-NSAGKLRKSA-N
• XLogP: 4.69
• TPSA: 108.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-benzyl-4-[1-[2-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-benzyl-4-[1-[2-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate (CID 86631857) is tert-butyl (3R)-3-benzyl-4-[1-[2-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-benzyl-4-[1-[2-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-benzyl-4-[1-[2-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ncn(C3CCCCC3(O)CO)c2-c2ccccc2)[C@H](Cc2ccccc2)C1.

What is the InChIKey of tert-butyl (3R)-3-benzyl-4-[1-[2-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?

The InChIKey is LWEWZGKMRVWASF-NSAGKLRKSA-N. The full InChI is InChI=1S/C33H42N4O5/c1-32(2,3)42-31(40)35-18-19-36(26(21-35)20-24-12-6-4-7-13-24)30(39)28-29(25-14-8-5-9-15-25)37(23-34-28)27-16-10-11-17-33(27,41)22-38/h4-9,12-15,23,26-27,38,41H,10-11,16-22H2,1-3H3/t26-,27?,33?/m1/s1.

What are the key properties of tert-butyl (3R)-3-benzyl-4-[1-[2-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?

tert-butyl (3R)-3-benzyl-4-[1-[2-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 574.72 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-benzyl-4-[1-[2-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 86631857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).