4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide

C30H40N6O8 — CID 5119959

About 4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide

4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide (PubChem CID 5119959) has the molecular formula C30H40N6O8 and a molecular weight of 612.68 g/mol. Its IUPAC name is 4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
• PubChem CID: 5119959
• Molecular Formula: C30H40N6O8
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.29
• IUPAC Name: 4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
• SMILES: CCOc1ccc(NC(=O)CCC(=O)NNC(=O)CCCCC(=O)NNC(=O)CCC(=O)Nc2ccc(OCC)cc2)cc1
• InChI: InChI=1S/C30H40N6O8/c1-3-43-23-13-9-21(10-14-23)31-25(37)17-19-29(41)35-33-27(39)7-5-6-8-28(40)34-36-30(42)20-18-26(38)32-22-11-15-24(16-12-22)44-4-2/h9-16H,3-8,17-20H2,1-2H3,(H,31,37)(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,42)
• InChIKey: AXTHLIIXASITRV-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 193.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?

The IUPAC name of 4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide (CID 5119959) is 4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide.

What is the SMILES notation for 4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?

The canonical SMILES for 4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide is CCOc1ccc(NC(=O)CCC(=O)NNC(=O)CCCCC(=O)NNC(=O)CCC(=O)Nc2ccc(OCC)cc2)cc1.

What is the InChIKey of 4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?

The InChIKey is AXTHLIIXASITRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O8/c1-3-43-23-13-9-21(10-14-23)31-25(37)17-19-29(41)35-33-27(39)7-5-6-8-28(40)34-36-30(42)20-18-26(38)32-22-11-15-24(16-12-22)44-4-2/h9-16H,3-8,17-20H2,1-2H3,(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-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?

4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide has a molecular weight of 612.68 g/mol, XLogP of 2.48, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 5119959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).