4-[[4-[(1R,2E)-2-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylic acid

C30H33N3O4 — CID 87096437

About 4-[[4-[(1R,2E)-2-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylic acid

4-[[4-[(1R,2E)-2-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 87096437) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is 4-[[4-[(1R,2E)-2-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[(1R,2E)-2-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 87096437
• Molecular Formula: C30H33N3O4
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.25
• IUPAC Name: 4-[[4-[(1R,2E)-2-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(C/C(=N\O)[C@H](c2ccc(C(=O)NC3CCC(C(=O)O)CC3)cc2)c2ccccc2C)ccn1
• InChI: InChI=1S/C30H33N3O4/c1-19-5-3-4-6-26(19)28(27(33-37)18-21-15-16-31-20(2)17-21)22-7-9-23(10-8-22)29(34)32-25-13-11-24(12-14-25)30(35)36/h3-10,15-17,24-25,28,37H,11-14,18H2,1-2H3,(H,32,34)(H,35,36)/b33-27+/t24?,25?,28-/m1/s1
• InChIKey: ATMUAQZPPSIKBN-ITKDMTJCSA-N
• XLogP: 5.28
• TPSA: 111.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1R,2E)-2-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[4-[(1R,2E)-2-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylic acid (CID 87096437) is 4-[[4-[(1R,2E)-2-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[4-[(1R,2E)-2-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[4-[(1R,2E)-2-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylic acid is Cc1cc(C/C(=N\O)[C@H](c2ccc(C(=O)NC3CCC(C(=O)O)CC3)cc2)c2ccccc2C)ccn1.

What is the InChIKey of 4-[[4-[(1R,2E)-2-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is ATMUAQZPPSIKBN-ITKDMTJCSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-19-5-3-4-6-26(19)28(27(33-37)18-21-15-16-31-20(2)17-21)22-7-9-23(10-8-22)29(34)32-25-13-11-24(12-14-25)30(35)36/h3-10,15-17,24-25,28,37H,11-14,18H2,1-2H3,(H,32,34)(H,35,36)/b33-27+/t24?,25?,28-/m1/s1.

What are the key properties of 4-[[4-[(1R,2E)-2-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylic acid?

4-[[4-[(1R,2E)-2-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 499.61 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(1R,2E)-2-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87096437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).