ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate

C31H53N5O8 — CID 173250743

About ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate

ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate (PubChem CID 173250743) has the molecular formula C31H53N5O8 and a molecular weight of 623.79 g/mol. Its IUPAC name is ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate
• PubChem CID: 173250743
• Molecular Formula: C31H53N5O8
• Molecular Weight: 623.79 g/mol
• Exact Mass: 623.39
• IUPAC Name: ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)N1CCC(CCCCN2CC(CN3CCC(CC(=O)OCC)(C(=O)OCC)CC3)OC2=O)CC1
• InChI: InChI=1S/C31H53N5O8/c1-6-41-25(37)20-31(26(38)42-7-2)13-18-34(19-14-31)21-24-22-36(29(40)43-24)15-9-8-10-23-11-16-35(17-12-23)27(32)33-28(39)44-30(3,4)5/h23-24H,6-22H2,1-5H3,(H2,32,33,39)
• InChIKey: UDOMDHHACWAMDE-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 150.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.79
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate (CID 173250743) is ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate is [H]/N=C(\NC(=O)OC(C)(C)C)N1CCC(CCCCN2CC(CN3CCC(CC(=O)OCC)(C(=O)OCC)CC3)OC2=O)CC1.

What is the InChIKey of ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate?

The InChIKey is UDOMDHHACWAMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N5O8/c1-6-41-25(37)20-31(26(38)42-7-2)13-18-34(19-14-31)21-24-22-36(29(40)43-24)15-9-8-10-23-11-16-35(17-12-23)27(32)33-28(39)44-30(3,4)5/h23-24H,6-22H2,1-5H3,(H2,32,33,39).

What are the key properties of ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate?

ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate has a molecular weight of 623.79 g/mol, XLogP of 3.75, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 173250743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).