ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate

C33H40Cl4N4O6 — CID 68747424

About ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate

ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate (PubChem CID 68747424) has the molecular formula C33H40Cl4N4O6 and a molecular weight of 730.52 g/mol. Its IUPAC name is ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate
• PubChem CID: 68747424
• Molecular Formula: C33H40Cl4N4O6
• Molecular Weight: 730.52 g/mol
• Exact Mass: 728.17
• IUPAC Name: ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate
• SMILES: CCOC(=O)CN(C(=O)CC1C(=O)N(C(Cl)Cc2ccc(Cl)cc2)CC(=O)N1CCCN1CCOCC1)C(Cl)Cc1ccc(Cl)cc1
• InChI: InChI=1S/C33H40Cl4N4O6/c1-2-47-32(44)22-40(28(36)18-23-4-8-25(34)9-5-23)30(42)20-27-33(45)41(29(37)19-24-6-10-26(35)11-7-24)21-31(43)39(27)13-3-12-38-14-16-46-17-15-38/h4-11,27-29H,2-3,12-22H2,1H3
• InChIKey: BKWSAFMYNPHQMD-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 99.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.52
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate?

The IUPAC name of ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate (CID 68747424) is ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate?

The canonical SMILES for ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate is CCOC(=O)CN(C(=O)CC1C(=O)N(C(Cl)Cc2ccc(Cl)cc2)CC(=O)N1CCCN1CCOCC1)C(Cl)Cc1ccc(Cl)cc1.

What is the InChIKey of ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate?

The InChIKey is BKWSAFMYNPHQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl4N4O6/c1-2-47-32(44)22-40(28(36)18-23-4-8-25(34)9-5-23)30(42)20-27-33(45)41(29(37)19-24-6-10-26(35)11-7-24)21-31(43)39(27)13-3-12-38-14-16-46-17-15-38/h4-11,27-29H,2-3,12-22H2,1H3.

What are the key properties of ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate?

ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate has a molecular weight of 730.52 g/mol, XLogP of 4.45, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate is sourced from PubChem (CID 68747424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).