3-[5-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-chlorophenyl]propanoic acid

C31H40ClN3O3 — CID 18405382

About 3-[5-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-chlorophenyl]propanoic acid

3-[5-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-chlorophenyl]propanoic acid (PubChem CID 18405382) has the molecular formula C31H40ClN3O3 and a molecular weight of 538.13 g/mol. Its IUPAC name is 3-[5-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-chlorophenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-chlorophenyl]propanoic acid
• PubChem CID: 18405382
• Molecular Formula: C31H40ClN3O3
• Molecular Weight: 538.13 g/mol
• Exact Mass: 537.28
• IUPAC Name: 3-[5-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-chlorophenyl]propanoic acid
• SMILES: O=C(O)CCc1cc(NC(=O)c2nc(C3CCCCC3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)ccc1Cl
• InChI: InChI=1S/C31H40ClN3O3/c32-25-8-7-24(15-23(25)6-9-27(36)37)33-30(38)28-26(34-29(35-28)22-4-2-1-3-5-22)10-11-31-16-19-12-20(17-31)14-21(13-19)18-31/h7-8,15,19-22H,1-6,9-14,16-18H2,(H,33,38)(H,34,35)(H,36,37)
• InChIKey: ZVZBNEIIDSYIPZ-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.13
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-chlorophenyl]propanoic acid?

The IUPAC name of 3-[5-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-chlorophenyl]propanoic acid (CID 18405382) is 3-[5-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-chlorophenyl]propanoic acid.

What is the SMILES notation for 3-[5-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-chlorophenyl]propanoic acid?

The canonical SMILES for 3-[5-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-chlorophenyl]propanoic acid is O=C(O)CCc1cc(NC(=O)c2nc(C3CCCCC3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)ccc1Cl.

What is the InChIKey of 3-[5-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-chlorophenyl]propanoic acid?

The InChIKey is ZVZBNEIIDSYIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN3O3/c32-25-8-7-24(15-23(25)6-9-27(36)37)33-30(38)28-26(34-29(35-28)22-4-2-1-3-5-22)10-11-31-16-19-12-20(17-31)14-21(13-19)18-31/h7-8,15,19-22H,1-6,9-14,16-18H2,(H,33,38)(H,34,35)(H,36,37).

What are the key properties of 3-[5-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-chlorophenyl]propanoic acid?

3-[5-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-chlorophenyl]propanoic acid has a molecular weight of 538.13 g/mol, XLogP of 7.53, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-chlorophenyl]propanoic acid is sourced from PubChem (CID 18405382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).