methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-3-piperazin-1-ylpropan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoate

C30H48N6O9S — CID 54447545

About methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-3-piperazin-1-ylpropan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoate

methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-3-piperazin-1-ylpropan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoate (PubChem CID 54447545) has the molecular formula C30H48N6O9S and a molecular weight of 668.81 g/mol. Its IUPAC name is methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-3-piperazin-1-ylpropan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-3-piperazin-1-ylpropan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoate
• PubChem CID: 54447545
• Molecular Formula: C30H48N6O9S
• Molecular Weight: 668.81 g/mol
• Exact Mass: 668.32
• IUPAC Name: methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-3-piperazin-1-ylpropan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoate
• SMILES: CCCCS(=O)(=O)NC(Cc1ccc(OCC2CN(C(CN3CCNCC3)C(N)=NC(=O)OC(C)(C)C)C(=O)O2)cc1)C(=O)OC
• InChI: InChI=1S/C30H48N6O9S/c1-6-7-16-46(40,41)34-24(27(37)42-5)17-21-8-10-22(11-9-21)43-20-23-18-36(29(39)44-23)25(19-35-14-12-32-13-15-35)26(31)33-28(38)45-30(2,3)4/h8-11,23-25,32,34H,6-7,12-20H2,1-5H3,(H2,31,33,38)
• InChIKey: WSPLKWBKQFJWNY-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 191.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.81
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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]-3-piperazin-1-ylpropan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoate?

The IUPAC name of methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-3-piperazin-1-ylpropan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoate (CID 54447545) is methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-3-piperazin-1-ylpropan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoate.

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

The canonical SMILES for methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-3-piperazin-1-ylpropan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoate is CCCCS(=O)(=O)NC(Cc1ccc(OCC2CN(C(CN3CCNCC3)C(N)=NC(=O)OC(C)(C)C)C(=O)O2)cc1)C(=O)OC.

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

The InChIKey is WSPLKWBKQFJWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N6O9S/c1-6-7-16-46(40,41)34-24(27(37)42-5)17-21-8-10-22(11-9-21)43-20-23-18-36(29(39)44-23)25(19-35-14-12-32-13-15-35)26(31)33-28(38)45-30(2,3)4/h8-11,23-25,32,34H,6-7,12-20H2,1-5H3,(H2,31,33,38).

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

methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-3-piperazin-1-ylpropan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoate has a molecular weight of 668.81 g/mol, XLogP of 1.26, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-3-piperazin-1-ylpropan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoate is sourced from PubChem (CID 54447545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).