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

C31H29Cl4FN4O4 — CID 68751999

About N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetamide (PubChem CID 68751999) has the molecular formula C31H29Cl4FN4O4 and a molecular weight of 682.41 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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetamide
• PubChem CID: 68751999
• Molecular Formula: C31H29Cl4FN4O4
• Molecular Weight: 682.41 g/mol
• Exact Mass: 680.09
• IUPAC Name: N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetamide
• SMILES: NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CC1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C31H29Cl4FN4O4/c32-22-5-3-20(25(34)13-22)9-11-38(17-28(37)41)29(42)15-27-31(44)39(12-10-21-4-6-23(33)14-26(21)35)18-30(43)40(27)16-19-1-7-24(36)8-2-19/h1-8,13-14,27H,9-12,15-18H2,(H2,37,41)
• InChIKey: YLPVFCKEMXJCOP-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 104.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.41
LogP ≤ 5	5.17
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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetamide (CID 68751999) is N-(2-amino-2-oxoethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetamide is NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CC1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1Cc1ccc(F)cc1.

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

The InChIKey is YLPVFCKEMXJCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl4FN4O4/c32-22-5-3-20(25(34)13-22)9-11-38(17-28(37)41)29(42)15-27-31(44)39(12-10-21-4-6-23(33)14-26(21)35)18-30(43)40(27)16-19-1-7-24(36)8-2-19/h1-8,13-14,27H,9-12,15-18H2,(H2,37,41).

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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetamide has a molecular weight of 682.41 g/mol, XLogP of 5.17, 12 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-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetamide is sourced from PubChem (CID 68751999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).