N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide

C29H34Cl4N4O4 — CID 68753414

About N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide

N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide (PubChem CID 68753414) has the molecular formula C29H34Cl4N4O4 and a molecular weight of 644.43 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide
• PubChem CID: 68753414
• Molecular Formula: C29H34Cl4N4O4
• Molecular Weight: 644.43 g/mol
• Exact Mass: 642.13
• IUPAC Name: N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide
• SMILES: CC(C)CCN1C(=O)CN(CCc2ccc(Cl)cc2Cl)C(=O)C1CC(=O)N(CCc1ccc(Cl)cc1Cl)CC(N)=O
• InChI: InChI=1S/C29H34Cl4N4O4/c1-18(2)7-12-37-25(29(41)36(17-28(37)40)11-9-20-4-6-22(31)14-24(20)33)15-27(39)35(16-26(34)38)10-8-19-3-5-21(30)13-23(19)32/h3-6,13-14,18,25H,7-12,15-17H2,1-2H3,(H2,34,38)
• InChIKey: YNEZZBGRGQLGSJ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 104.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.43
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide (CID 68753414) is N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide is CC(C)CCN1C(=O)CN(CCc2ccc(Cl)cc2Cl)C(=O)C1CC(=O)N(CCc1ccc(Cl)cc1Cl)CC(N)=O.

What is the InChIKey of N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide?

The InChIKey is YNEZZBGRGQLGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl4N4O4/c1-18(2)7-12-37-25(29(41)36(17-28(37)40)11-9-20-4-6-22(31)14-24(20)33)15-27(39)35(16-26(34)38)10-8-19-3-5-21(30)13-23(19)32/h3-6,13-14,18,25H,7-12,15-17H2,1-2H3,(H2,34,38).

What are the key properties of N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide?

N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide has a molecular weight of 644.43 g/mol, XLogP of 4.87, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide is sourced from PubChem (CID 68753414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).