4-[3-[[4-[hexyl(methyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoic acid

C30H42N2O4 — CID 90240286

About 4-[3-[[4-[hexyl(methyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoic acid

4-[3-[[4-[hexyl(methyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoic acid (PubChem CID 90240286) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is 4-[3-[[4-[hexyl(methyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[[4-[hexyl(methyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoic acid
• PubChem CID: 90240286
• Molecular Formula: C30H42N2O4
• Molecular Weight: 494.68 g/mol
• Exact Mass: 494.31
• IUPAC Name: 4-[3-[[4-[hexyl(methyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoic acid
• SMILES: CCCCCCN(C)C1CCC(OC(=O)Nc2cc(CCCC(=O)O)ccc2-c2ccccc2)CC1
• InChI: InChI=1S/C30H42N2O4/c1-3-4-5-9-21-32(2)25-16-18-26(19-17-25)36-30(35)31-28-22-23(11-10-14-29(33)34)15-20-27(28)24-12-7-6-8-13-24/h6-8,12-13,15,20,22,25-26H,3-5,9-11,14,16-19,21H2,1-2H3,(H,31,35)(H,33,34)
• InChIKey: WJPLNMBOJLRDGV-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.68
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[hexyl(methyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoic acid?

The IUPAC name of 4-[3-[[4-[hexyl(methyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoic acid (CID 90240286) is 4-[3-[[4-[hexyl(methyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoic acid.

What is the SMILES notation for 4-[3-[[4-[hexyl(methyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoic acid?

The canonical SMILES for 4-[3-[[4-[hexyl(methyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoic acid is CCCCCCN(C)C1CCC(OC(=O)Nc2cc(CCCC(=O)O)ccc2-c2ccccc2)CC1.

What is the InChIKey of 4-[3-[[4-[hexyl(methyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoic acid?

The InChIKey is WJPLNMBOJLRDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-3-4-5-9-21-32(2)25-16-18-26(19-17-25)36-30(35)31-28-22-23(11-10-14-29(33)34)15-20-27(28)24-12-7-6-8-13-24/h6-8,12-13,15,20,22,25-26H,3-5,9-11,14,16-19,21H2,1-2H3,(H,31,35)(H,33,34).

What are the key properties of 4-[3-[[4-[hexyl(methyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoic acid?

4-[3-[[4-[hexyl(methyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoic acid has a molecular weight of 494.68 g/mol, XLogP of 7.13, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4-[hexyl(methyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoic acid is sourced from PubChem (CID 90240286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).