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

C32H40N4O5S — CID 68985407

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

(3R)-3-benzyl-4-[1-[2-hydroxy-2-(2-methylsulfanylethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (PubChem CID 68985407) has the molecular formula C32H40N4O5S and a molecular weight of 592.76 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[1-[2-hydroxy-2-(2-methylsulfanylethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-benzyl-4-[1-[2-hydroxy-2-(2-methylsulfanylethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
• PubChem CID: 68985407
• Molecular Formula: C32H40N4O5S
• Molecular Weight: 592.76 g/mol
• Exact Mass: 592.27
• IUPAC Name: (3R)-3-benzyl-4-[1-[2-hydroxy-2-(2-methylsulfanylethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
• SMILES: CSCCOCC1(O)CCCCC1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1
• InChI: InChI=1S/C32H40N4O5S/c1-42-19-18-41-22-32(40)15-9-8-14-27(32)36-23-33-28(29(36)25-12-6-3-7-13-25)30(37)35-17-16-34(31(38)39)21-26(35)20-24-10-4-2-5-11-24/h2-7,10-13,23,26-27,40H,8-9,14-22H2,1H3,(H,38,39)/t26-,27?,32?/m1/s1
• InChIKey: HBDIIUXHFZSBFU-UXBZNYJDSA-N
• XLogP: 4.82
• TPSA: 108.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.76
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
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-(2-methylsulfanylethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?

The IUPAC name of (3R)-3-benzyl-4-[1-[2-hydroxy-2-(2-methylsulfanylethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (CID 68985407) is (3R)-3-benzyl-4-[1-[2-hydroxy-2-(2-methylsulfanylethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.

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

The canonical SMILES for (3R)-3-benzyl-4-[1-[2-hydroxy-2-(2-methylsulfanylethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is CSCCOCC1(O)CCCCC1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1.

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

The InChIKey is HBDIIUXHFZSBFU-UXBZNYJDSA-N. The full InChI is InChI=1S/C32H40N4O5S/c1-42-19-18-41-22-32(40)15-9-8-14-27(32)36-23-33-28(29(36)25-12-6-3-7-13-25)30(37)35-17-16-34(31(38)39)21-26(35)20-24-10-4-2-5-11-24/h2-7,10-13,23,26-27,40H,8-9,14-22H2,1H3,(H,38,39)/t26-,27?,32?/m1/s1.

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

(3R)-3-benzyl-4-[1-[2-hydroxy-2-(2-methylsulfanylethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 592.76 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 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-(2-methylsulfanylethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68985407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).