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

C36H42Cl2N4O4 — CID 68751377

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

N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[1-(3,3-diphenylpropyl)-4-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide (PubChem CID 68751377) has the molecular formula C36H42Cl2N4O4 and a molecular weight of 665.66 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[1-(3,3-diphenylpropyl)-4-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[1-(3,3-diphenylpropyl)-4-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide
• PubChem CID: 68751377
• Molecular Formula: C36H42Cl2N4O4
• Molecular Weight: 665.66 g/mol
• Exact Mass: 664.26
• IUPAC Name: N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[1-(3,3-diphenylpropyl)-4-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide
• SMILES: CC(C)CCN1CC(=O)N(CCC(c2ccccc2)c2ccccc2)C(CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(N)=O)C1=O
• InChI: InChI=1S/C36H42Cl2N4O4/c1-25(2)15-18-41-24-35(45)42(20-17-30(26-9-5-3-6-10-26)27-11-7-4-8-12-27)32(36(41)46)22-34(44)40(23-33(39)43)19-16-28-13-14-29(37)21-31(28)38/h3-14,21,25,30,32H,15-20,22-24H2,1-2H3,(H2,39,43)
• InChIKey: CRGVWCLVDIMCBX-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 104.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.66
LogP ≤ 5	5.55
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-[1-(3,3-diphenylpropyl)-4-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[1-(3,3-diphenylpropyl)-4-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide (CID 68751377) is N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[1-(3,3-diphenylpropyl)-4-(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-[1-(3,3-diphenylpropyl)-4-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[1-(3,3-diphenylpropyl)-4-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide is CC(C)CCN1CC(=O)N(CCC(c2ccccc2)c2ccccc2)C(CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(N)=O)C1=O.

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

The InChIKey is CRGVWCLVDIMCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42Cl2N4O4/c1-25(2)15-18-41-24-35(45)42(20-17-30(26-9-5-3-6-10-26)27-11-7-4-8-12-27)32(36(41)46)22-34(44)40(23-33(39)43)19-16-28-13-14-29(37)21-31(28)38/h3-14,21,25,30,32H,15-20,22-24H2,1-2H3,(H2,39,43).

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

N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[1-(3,3-diphenylpropyl)-4-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide has a molecular weight of 665.66 g/mol, XLogP of 5.55, 15 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-[1-(3,3-diphenylpropyl)-4-(3-methylbutyl)-3,6-dioxopiperazin-2-yl]acetamide is sourced from PubChem (CID 68751377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).