2-iodo-4-oxo-1-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid

C28H28IN3O5 — CID 69348352

About 2-iodo-4-oxo-1-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid

2-iodo-4-oxo-1-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 69348352) has the molecular formula C28H28IN3O5 and a molecular weight of 613.45 g/mol. Its IUPAC name is 2-iodo-4-oxo-1-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-iodo-4-oxo-1-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 69348352
• Molecular Formula: C28H28IN3O5
• Molecular Weight: 613.45 g/mol
• Exact Mass: 613.11
• IUPAC Name: 2-iodo-4-oxo-1-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CCC(=O)CC2I)c(C)c1
• InChI: InChI=1S/C28H28IN3O5/c1-15-10-16(2)24(17(3)11-15)31-27(37)30-22-13-19-7-5-4-6-18(19)12-21(22)25(34)32-28(26(35)36)9-8-20(33)14-23(28)29/h4-7,10-13,23H,8-9,14H2,1-3H3,(H,32,34)(H,35,36)(H2,30,31,37)
• InChIKey: JZBRWFVSBSWBDR-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.45
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-oxo-1-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 2-iodo-4-oxo-1-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 69348352) is 2-iodo-4-oxo-1-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 2-iodo-4-oxo-1-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 2-iodo-4-oxo-1-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid is Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CCC(=O)CC2I)c(C)c1.

What is the InChIKey of 2-iodo-4-oxo-1-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is JZBRWFVSBSWBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28IN3O5/c1-15-10-16(2)24(17(3)11-15)31-27(37)30-22-13-19-7-5-4-6-18(19)12-21(22)25(34)32-28(26(35)36)9-8-20(33)14-23(28)29/h4-7,10-13,23H,8-9,14H2,1-3H3,(H,32,34)(H,35,36)(H2,30,31,37).

What are the key properties of 2-iodo-4-oxo-1-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

2-iodo-4-oxo-1-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 613.45 g/mol, XLogP of 5.52, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodo-4-oxo-1-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69348352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).