4-[2-[4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide

C28H26Cl2N6O6 — CID 5120993

About 4-[2-[4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide

4-[2-[4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide (PubChem CID 5120993) has the molecular formula C28H26Cl2N6O6 and a molecular weight of 613.46 g/mol. Its IUPAC name is 4-[2-[4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-[2-[4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
• PubChem CID: 5120993
• Molecular Formula: C28H26Cl2N6O6
• Molecular Weight: 613.46 g/mol
• Exact Mass: 612.13
• IUPAC Name: 4-[2-[4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
• SMILES: O=C(CCC(=O)Nc1ccccc1Cl)NNC(=O)c1ccc(C(=O)NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1
• InChI: InChI=1S/C28H26Cl2N6O6/c29-19-5-1-3-7-21(19)31-23(37)13-15-25(39)33-35-27(41)17-9-11-18(12-10-17)28(42)36-34-26(40)16-14-24(38)32-22-8-4-2-6-20(22)30/h1-12H,13-16H2,(H,31,37)(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,42)
• InChIKey: LUHYHQCRXJYWQB-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 174.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.46
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide?

The IUPAC name of 4-[2-[4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide (CID 5120993) is 4-[2-[4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide.

What is the SMILES notation for 4-[2-[4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide?

The canonical SMILES for 4-[2-[4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide is O=C(CCC(=O)Nc1ccccc1Cl)NNC(=O)c1ccc(C(=O)NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1.

What is the InChIKey of 4-[2-[4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide?

The InChIKey is LUHYHQCRXJYWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N6O6/c29-19-5-1-3-7-21(19)31-23(37)13-15-25(39)33-35-27(41)17-9-11-18(12-10-17)28(42)36-34-26(40)16-14-24(38)32-22-8-4-2-6-20(22)30/h1-12H,13-16H2,(H,31,37)(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,42).

What are the key properties of 4-[2-[4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide?

4-[2-[4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide has a molecular weight of 613.46 g/mol, XLogP of 3.35, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide is sourced from PubChem (CID 5120993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).