3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[3-(2-isocyanoethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid

C29H32Cl2N4O5 — CID 22898788

About 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[3-(2-isocyanoethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid

3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[3-(2-isocyanoethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid (PubChem CID 22898788) has the molecular formula C29H32Cl2N4O5 and a molecular weight of 587.50 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[3-(2-isocyanoethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[3-(2-isocyanoethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid
• PubChem CID: 22898788
• Molecular Formula: C29H32Cl2N4O5
• Molecular Weight: 587.50 g/mol
• Exact Mass: 586.17
• IUPAC Name: 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[3-(2-isocyanoethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid
• SMILES: [C-]#[N+]CCNC(=O)C1(C)CCC(C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1(C)C
• InChI: InChI=1S/C29H32Cl2N4O5/c1-28(2)19(12-13-29(28,3)27(40)33-15-14-32-4)24(36)35-22(26(38)39)16-17-8-10-18(11-9-17)34-25(37)23-20(30)6-5-7-21(23)31/h5-11,19,22H,12-16H2,1-3H3,(H,33,40)(H,34,37)(H,35,36)(H,38,39)
• InChIKey: HGOUSYDANCKGLU-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 128.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.50
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[3-(2-isocyanoethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid?

The IUPAC name of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[3-(2-isocyanoethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid (CID 22898788) is 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[3-(2-isocyanoethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[3-(2-isocyanoethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid?

The canonical SMILES for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[3-(2-isocyanoethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid is [C-]#[N+]CCNC(=O)C1(C)CCC(C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1(C)C.

What is the InChIKey of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[3-(2-isocyanoethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid?

The InChIKey is HGOUSYDANCKGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O5/c1-28(2)19(12-13-29(28,3)27(40)33-15-14-32-4)24(36)35-22(26(38)39)16-17-8-10-18(11-9-17)34-25(37)23-20(30)6-5-7-21(23)31/h5-11,19,22H,12-16H2,1-3H3,(H,33,40)(H,34,37)(H,35,36)(H,38,39).

What are the key properties of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[3-(2-isocyanoethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid?

3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[3-(2-isocyanoethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 587.50 g/mol, XLogP of 4.84, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[3-(2-isocyanoethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 22898788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).