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

C28H48N6O8 — CID 57001158

IUPACethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[2-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)CC1(C(=O)OCC)CCN(CC2CN(CCN3CCN(C(N)=NC(=O)OC(C)(C)C)CC3)C(=O)O2)CC1
InChIInChI=1S/C28H48N6O8/c1-6-39-22(35)18-28(23(36)40-7-2)8-10-32(11-9-28)19-21-20-34(26(38)41-21)17-14-31-12-15-33(16-13-31)24(29)30-25(37)42-27(3,4)5/h21H,6-20H2,1-5H3,(H2,29,30,37)
InChIKeyMZLQWOFAKAYXCK-UHFFFAOYSA-N
MW596.73 g/mol
LogP1.27
Rot. Bonds10

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

ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[2-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate (PubChem CID 57001158) has the molecular formula C28H48N6O8 and a molecular weight of 596.73 g/mol. Its IUPAC name is ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[2-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[2-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate
PubChem CID57001158
Molecular FormulaC28H48N6O8
Molecular Weight596.73 g/mol
Exact Mass596.35
IUPAC Nameethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[2-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)CC1(C(=O)OCC)CCN(CC2CN(CCN3CCN(C(N)=NC(=O)OC(C)(C)C)CC3)C(=O)O2)CC1
InChIInChI=1S/C28H48N6O8/c1-6-39-22(35)18-28(23(36)40-7-2)8-10-32(11-9-28)19-21-20-34(26(38)41-21)17-14-31-12-15-33(16-13-31)24(29)30-25(37)42-27(3,4)5/h21H,6-20H2,1-5H3,(H2,29,30,37)
InChIKeyMZLQWOFAKAYXCK-UHFFFAOYSA-N
XLogP1.27
TPSA156.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[2-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[2-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[2-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate (CID 57001158) is ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[2-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-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-[2-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[2-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate is CCOC(=O)CC1(C(=O)OCC)CCN(CC2CN(CCN3CCN(C(N)=NC(=O)OC(C)(C)C)CC3)C(=O)O2)CC1.
What is the InChIKey of ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[2-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate?
The InChIKey is MZLQWOFAKAYXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N6O8/c1-6-39-22(35)18-28(23(36)40-7-2)8-10-32(11-9-28)19-21-20-34(26(38)41-21)17-14-31-12-15-33(16-13-31)24(29)30-25(37)42-27(3,4)5/h21H,6-20H2,1-5H3,(H2,29,30,37).
What are the key properties of ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[2-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate?
ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[2-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate has a molecular weight of 596.73 g/mol, XLogP of 1.27, 10 rotatable bonds, 1 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-[2-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 57001158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).