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

C34H44N4O6 — CID 68990762

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

(3R)-3-benzyl-4-[1-[2-hydroxy-2-[(3-hydroxy-3-methylbutoxy)methyl]cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (PubChem CID 68990762) has the molecular formula C34H44N4O6 and a molecular weight of 604.75 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[1-[2-hydroxy-2-[(3-hydroxy-3-methylbutoxy)methyl]cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-benzyl-4-[1-[2-hydroxy-2-[(3-hydroxy-3-methylbutoxy)methyl]cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
• PubChem CID: 68990762
• Molecular Formula: C34H44N4O6
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.33
• IUPAC Name: (3R)-3-benzyl-4-[1-[2-hydroxy-2-[(3-hydroxy-3-methylbutoxy)methyl]cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
• SMILES: CC(C)(O)CCOCC1(O)CCCCC1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1
• InChI: InChI=1S/C34H44N4O6/c1-33(2,42)17-20-44-23-34(43)16-10-9-15-28(34)38-24-35-29(30(38)26-13-7-4-8-14-26)31(39)37-19-18-36(32(40)41)22-27(37)21-25-11-5-3-6-12-25/h3-8,11-14,24,27-28,42-43H,9-10,15-23H2,1-2H3,(H,40,41)/t27-,28?,34?/m1/s1
• InChIKey: LDYQVKWHJFLZJU-QOHVGFNKSA-N
• XLogP: 4.62
• TPSA: 128.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	4.62
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-hydroxy-3-methylbutoxy)methyl]cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?

The IUPAC name of (3R)-3-benzyl-4-[1-[2-hydroxy-2-[(3-hydroxy-3-methylbutoxy)methyl]cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (CID 68990762) is (3R)-3-benzyl-4-[1-[2-hydroxy-2-[(3-hydroxy-3-methylbutoxy)methyl]cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.

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

The canonical SMILES for (3R)-3-benzyl-4-[1-[2-hydroxy-2-[(3-hydroxy-3-methylbutoxy)methyl]cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is CC(C)(O)CCOCC1(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-[(3-hydroxy-3-methylbutoxy)methyl]cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?

The InChIKey is LDYQVKWHJFLZJU-QOHVGFNKSA-N. The full InChI is InChI=1S/C34H44N4O6/c1-33(2,42)17-20-44-23-34(43)16-10-9-15-28(34)38-24-35-29(30(38)26-13-7-4-8-14-26)31(39)37-19-18-36(32(40)41)22-27(37)21-25-11-5-3-6-12-25/h3-8,11-14,24,27-28,42-43H,9-10,15-23H2,1-2H3,(H,40,41)/t27-,28?,34?/m1/s1.

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

(3R)-3-benzyl-4-[1-[2-hydroxy-2-[(3-hydroxy-3-methylbutoxy)methyl]cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 604.75 g/mol, XLogP of 4.62, 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-hydroxy-3-methylbutoxy)methyl]cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68990762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).