ethyl 2-[4-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate

C43H63N5O8 — CID 176575944

About ethyl 2-[4-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate

ethyl 2-[4-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate (PubChem CID 176575944) has the molecular formula C43H63N5O8 and a molecular weight of 778.00 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate
• PubChem CID: 176575944
• Molecular Formula: C43H63N5O8
• Molecular Weight: 778.00 g/mol
• Exact Mass: 777.47
• IUPAC Name: ethyl 2-[4-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCC(CN2CCN(C(=O)c3cccc(C4CCCN(C(=O)CN(Cc5ccc(OC)cc5OCC)C(=O)OC(C)(C)C)C4)c3)CC2)CC1
• InChI: InChI=1S/C43H63N5O8/c1-7-54-38-26-37(53-6)15-14-36(38)29-48(42(52)56-43(3,4)5)30-39(49)47-18-10-13-35(28-47)33-11-9-12-34(25-33)41(51)46-23-21-45(22-24-46)27-32-16-19-44(20-17-32)31-40(50)55-8-2/h9,11-12,14-15,25-26,32,35H,7-8,10,13,16-24,27-31H2,1-6H3
• InChIKey: NXWZHYMGDFQIII-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 121.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.00
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate (CID 176575944) is ethyl 2-[4-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(CN2CCN(C(=O)c3cccc(C4CCCN(C(=O)CN(Cc5ccc(OC)cc5OCC)C(=O)OC(C)(C)C)C4)c3)CC2)CC1.

What is the InChIKey of ethyl 2-[4-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate?

The InChIKey is NXWZHYMGDFQIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H63N5O8/c1-7-54-38-26-37(53-6)15-14-36(38)29-48(42(52)56-43(3,4)5)30-39(49)47-18-10-13-35(28-47)33-11-9-12-34(25-33)41(51)46-23-21-45(22-24-46)27-32-16-19-44(20-17-32)31-40(50)55-8-2/h9,11-12,14-15,25-26,32,35H,7-8,10,13,16-24,27-31H2,1-6H3.

What are the key properties of ethyl 2-[4-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate?

ethyl 2-[4-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate has a molecular weight of 778.00 g/mol, XLogP of 5.27, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 176575944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).