ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetate

C31H38Cl2N4O6S — CID 68753536

About ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetate

ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetate (PubChem CID 68753536) has the molecular formula C31H38Cl2N4O6S and a molecular weight of 665.64 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetate
• PubChem CID: 68753536
• Molecular Formula: C31H38Cl2N4O6S
• Molecular Weight: 665.64 g/mol
• Exact Mass: 664.19
• IUPAC Name: ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetate
• SMILES: CCOC(=O)CN(CCCN1CCCC1=O)C(=O)CC1C(=O)N(C(Cl)Cc2ccc(Cl)cc2)CC(=O)N1CCc1cccs1
• InChI: InChI=1S/C31H38Cl2N4O6S/c1-2-43-30(41)21-35(15-5-14-34-13-3-7-27(34)38)28(39)19-25-31(42)37(26(33)18-22-8-10-23(32)11-9-22)20-29(40)36(25)16-12-24-6-4-17-44-24/h4,6,8-11,17,25-26H,2-3,5,7,12-16,18-21H2,1H3
• InChIKey: MFQKSFBKNNOCGR-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 107.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.64
LogP ≤ 5	3.59
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-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetate?

The IUPAC name of ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetate (CID 68753536) is ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetate?

The canonical SMILES for ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetate is CCOC(=O)CN(CCCN1CCCC1=O)C(=O)CC1C(=O)N(C(Cl)Cc2ccc(Cl)cc2)CC(=O)N1CCc1cccs1.

What is the InChIKey of ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetate?

The InChIKey is MFQKSFBKNNOCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N4O6S/c1-2-43-30(41)21-35(15-5-14-34-13-3-7-27(34)38)28(39)19-25-31(42)37(26(33)18-22-8-10-23(32)11-9-22)20-29(40)36(25)16-12-24-6-4-17-44-24/h4,6,8-11,17,25-26H,2-3,5,7,12-16,18-21H2,1H3.

What are the key properties of ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetate?

ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetate has a molecular weight of 665.64 g/mol, XLogP of 3.59, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetate is sourced from PubChem (CID 68753536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).