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

C36H55N5O6 — CID 176577232

About ethyl 2-[4-[[4-[3-[1-[2-[cyclopropyl-[(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-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate (PubChem CID 176577232) has the molecular formula C36H55N5O6 and a molecular weight of 653.87 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[3-[1-[2-[cyclopropyl-[(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-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate
• PubChem CID: 176577232
• Molecular Formula: C36H55N5O6
• Molecular Weight: 653.87 g/mol
• Exact Mass: 653.42
• IUPAC Name: ethyl 2-[4-[[4-[3-[1-[2-[cyclopropyl-[(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(C(=O)OC(C)(C)C)C5CC5)C4)c3)CC2)CC1
• InChI: InChI=1S/C36H55N5O6/c1-5-46-33(43)26-37-16-13-27(14-17-37)23-38-18-20-39(21-19-38)34(44)29-9-6-8-28(22-29)30-10-7-15-40(24-30)32(42)25-41(31-11-12-31)35(45)47-36(2,3)4/h6,8-9,22,27,30-31H,5,7,10-21,23-26H2,1-4H3
• InChIKey: DWADEJUGOQEVPI-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 102.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.87
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-[3-[1-[2-[cyclopropyl-[(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-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate (CID 176577232) is ethyl 2-[4-[[4-[3-[1-[2-[cyclopropyl-[(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-[cyclopropyl-[(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-[cyclopropyl-[(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(C(=O)OC(C)(C)C)C5CC5)C4)c3)CC2)CC1.

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

The InChIKey is DWADEJUGOQEVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N5O6/c1-5-46-33(43)26-37-16-13-27(14-17-37)23-38-18-20-39(21-19-38)34(44)29-9-6-8-28(22-29)30-10-7-15-40(24-30)32(42)25-41(31-11-12-31)35(45)47-36(2,3)4/h6,8-9,22,27,30-31H,5,7,10-21,23-26H2,1-4H3.

What are the key properties of ethyl 2-[4-[[4-[3-[1-[2-[cyclopropyl-[(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-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate has a molecular weight of 653.87 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[4-[3-[1-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 176577232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).