(3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid

C32H40N4O6 — CID 68986958

About (3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid

(3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (PubChem CID 68986958) has the molecular formula C32H40N4O6 and a molecular weight of 576.69 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
• PubChem CID: 68986958
• Molecular Formula: C32H40N4O6
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.29
• IUPAC Name: (3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
• SMILES: O=C(O)N1CCN(C(=O)c2ncn(C3CCCCC3(O)COCCCO)c2-c2ccccc2)[C@H](Cc2ccccc2)C1
• InChI: InChI=1S/C32H40N4O6/c37-18-9-19-42-22-32(41)15-8-7-14-27(32)36-23-33-28(29(36)25-12-5-2-6-13-25)30(38)35-17-16-34(31(39)40)21-26(35)20-24-10-3-1-4-11-24/h1-6,10-13,23,26-27,37,41H,7-9,14-22H2,(H,39,40)/t26-,27?,32?/m1/s1
• InChIKey: AVYDRACRUZEJCE-UXBZNYJDSA-N
• XLogP: 3.84
• TPSA: 128.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?

The IUPAC name of (3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (CID 68986958) is (3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?

The canonical SMILES for (3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)c2ncn(C3CCCCC3(O)COCCCO)c2-c2ccccc2)[C@H](Cc2ccccc2)C1.

What is the InChIKey of (3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?

The InChIKey is AVYDRACRUZEJCE-UXBZNYJDSA-N. The full InChI is InChI=1S/C32H40N4O6/c37-18-9-19-42-22-32(41)15-8-7-14-27(32)36-23-33-28(29(36)25-12-5-2-6-13-25)30(38)35-17-16-34(31(39)40)21-26(35)20-24-10-3-1-4-11-24/h1-6,10-13,23,26-27,37,41H,7-9,14-22H2,(H,39,40)/t26-,27?,32?/m1/s1.

What are the key properties of (3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?

(3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 576.69 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68986958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).