ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate

C29H33Cl4N3O6 — CID 68798526

IUPACethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate
SMILESCCOC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CC1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCOC
InChIInChI=1S/C29H33Cl4N3O6/c1-3-42-28(39)18-34(10-8-19-4-6-21(30)14-23(19)32)26(37)16-25-29(40)35(17-27(38)36(25)12-13-41-2)11-9-20-5-7-22(31)15-24(20)33/h4-7,14-15,25H,3,8-13,16-18H2,1-2H3
InChIKeyTYSDPEUBUAOWJF-UHFFFAOYSA-N
MW661.41 g/mol
LogP4.55
Rot. Bonds14

About ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate

ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate (PubChem CID 68798526) has the molecular formula C29H33Cl4N3O6 and a molecular weight of 661.41 g/mol. Its IUPAC name is ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate
PubChem CID68798526
Molecular FormulaC29H33Cl4N3O6
Molecular Weight661.41 g/mol
Exact Mass659.11
IUPAC Nameethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate
SMILESCCOC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CC1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCOC
InChIInChI=1S/C29H33Cl4N3O6/c1-3-42-28(39)18-34(10-8-19-4-6-21(30)14-23(19)32)26(37)16-25-29(40)35(17-27(38)36(25)12-13-41-2)11-9-20-5-7-22(31)15-24(20)33/h4-7,14-15,25H,3,8-13,16-18H2,1-2H3
InChIKeyTYSDPEUBUAOWJF-UHFFFAOYSA-N
XLogP4.55
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate (CID 68798526) is ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate is CCOC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CC1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCOC.
What is the InChIKey of ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate?
The InChIKey is TYSDPEUBUAOWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl4N3O6/c1-3-42-28(39)18-34(10-8-19-4-6-21(30)14-23(19)32)26(37)16-25-29(40)35(17-27(38)36(25)12-13-41-2)11-9-20-5-7-22(31)15-24(20)33/h4-7,14-15,25H,3,8-13,16-18H2,1-2H3.
What are the key properties of ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate?
ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate has a molecular weight of 661.41 g/mol, XLogP of 4.55, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate is sourced from PubChem (CID 68798526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).