ethyl 4-[[2-[1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate

C26H31N5O7 — CID 43832315

About ethyl 4-[[2-[1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate

ethyl 4-[[2-[1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate (PubChem CID 43832315) has the molecular formula C26H31N5O7 and a molecular weight of 525.56 g/mol. Its IUPAC name is ethyl 4-[[2-[1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate
• PubChem CID: 43832315
• Molecular Formula: C26H31N5O7
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.22
• IUPAC Name: ethyl 4-[[2-[1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CC2C(=O)NCCN2C(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1
• InChI: InChI=1S/C26H31N5O7/c1-2-37-26(36)18-5-7-19(8-6-18)28-22(32)16-20-24(34)27-9-10-31(20)23(33)17-29-11-13-30(14-12-29)25(35)21-4-3-15-38-21/h3-8,15,20H,2,9-14,16-17H2,1H3,(H,27,34)(H,28,32)
• InChIKey: GCWYMMXHFDZENV-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 141.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate (CID 43832315) is ethyl 4-[[2-[1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2C(=O)NCCN2C(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1.

What is the InChIKey of ethyl 4-[[2-[1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate?

The InChIKey is GCWYMMXHFDZENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O7/c1-2-37-26(36)18-5-7-19(8-6-18)28-22(32)16-20-24(34)27-9-10-31(20)23(33)17-29-11-13-30(14-12-29)25(35)21-4-3-15-38-21/h3-8,15,20H,2,9-14,16-17H2,1H3,(H,27,34)(H,28,32).

What are the key properties of ethyl 4-[[2-[1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate?

ethyl 4-[[2-[1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate has a molecular weight of 525.56 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 43832315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).