methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-4-piperidin-4-ylbutan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C33H51N5O9 — CID 54561180

About methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-4-piperidin-4-ylbutan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-4-piperidin-4-ylbutan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 54561180) has the molecular formula C33H51N5O9 and a molecular weight of 661.80 g/mol. Its IUPAC name is methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-4-piperidin-4-ylbutan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-4-piperidin-4-ylbutan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 54561180
• Molecular Formula: C33H51N5O9
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.37
• IUPAC Name: methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-4-piperidin-4-ylbutan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCC2CN(C(CCC3CCNCC3)C(N)=NC(=O)OC(C)(C)C)C(=O)O2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H51N5O9/c1-32(2,3)46-29(40)36-25(28(39)43-7)18-22-8-11-23(12-9-22)44-20-24-19-38(31(42)45-24)26(13-10-21-14-16-35-17-15-21)27(34)37-30(41)47-33(4,5)6/h8-9,11-12,21,24-26,35H,10,13-20H2,1-7H3,(H,36,40)(H2,34,37,41)
• InChIKey: ZQQLGSPZBRYAJZ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 180.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.80
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-4-piperidin-4-ylbutan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-4-piperidin-4-ylbutan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 54561180) is methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-4-piperidin-4-ylbutan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-4-piperidin-4-ylbutan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-4-piperidin-4-ylbutan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1ccc(OCC2CN(C(CCC3CCNCC3)C(N)=NC(=O)OC(C)(C)C)C(=O)O2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-4-piperidin-4-ylbutan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is ZQQLGSPZBRYAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N5O9/c1-32(2,3)46-29(40)36-25(28(39)43-7)18-22-8-11-23(12-9-22)44-20-24-19-38(31(42)45-24)26(13-10-21-14-16-35-17-15-21)27(34)37-30(41)47-33(4,5)6/h8-9,11-12,21,24-26,35H,10,13-20H2,1-7H3,(H,36,40)(H2,34,37,41).

What are the key properties of methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-4-piperidin-4-ylbutan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-4-piperidin-4-ylbutan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 661.80 g/mol, XLogP of 3.94, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-4-piperidin-4-ylbutan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 54561180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).