3-[4-[[3-[5-amino-5-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-piperidin-4-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoic acid

C31H49N5O9S — CID 90782455

About 3-[4-[[3-[5-amino-5-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-piperidin-4-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoic acid

3-[4-[[3-[5-amino-5-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-piperidin-4-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoic acid (PubChem CID 90782455) has the molecular formula C31H49N5O9S and a molecular weight of 667.83 g/mol. Its IUPAC name is 3-[4-[[3-[5-amino-5-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-piperidin-4-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-[5-amino-5-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-piperidin-4-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoic acid
• PubChem CID: 90782455
• Molecular Formula: C31H49N5O9S
• Molecular Weight: 667.83 g/mol
• Exact Mass: 667.33
• IUPAC Name: 3-[4-[[3-[5-amino-5-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-piperidin-4-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoic acid
• SMILES: [H]/N=C(\N)C(CC(C(=O)OC(C)(C)C)N1CC(COc2ccc(CC(NS(=O)(=O)CCCC)C(=O)O)cc2)OC1=O)C1CCNCC1
• InChI: InChI=1S/C31H49N5O9S/c1-5-6-15-46(41,42)35-25(28(37)38)16-20-7-9-22(10-8-20)43-19-23-18-36(30(40)44-23)26(29(39)45-31(2,3)4)17-24(27(32)33)21-11-13-34-14-12-21/h7-10,21,23-26,34-35H,5-6,11-19H2,1-4H3,(H3,32,33)(H,37,38)
• InChIKey: NUVVTCPRXOJYCD-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 210.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.83
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[5-amino-5-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-piperidin-4-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoic acid?

The IUPAC name of 3-[4-[[3-[5-amino-5-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-piperidin-4-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoic acid (CID 90782455) is 3-[4-[[3-[5-amino-5-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-piperidin-4-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoic acid.

What is the SMILES notation for 3-[4-[[3-[5-amino-5-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-piperidin-4-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoic acid?

The canonical SMILES for 3-[4-[[3-[5-amino-5-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-piperidin-4-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoic acid is [H]/N=C(\N)C(CC(C(=O)OC(C)(C)C)N1CC(COc2ccc(CC(NS(=O)(=O)CCCC)C(=O)O)cc2)OC1=O)C1CCNCC1.

What is the InChIKey of 3-[4-[[3-[5-amino-5-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-piperidin-4-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoic acid?

The InChIKey is NUVVTCPRXOJYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N5O9S/c1-5-6-15-46(41,42)35-25(28(37)38)16-20-7-9-22(10-8-20)43-19-23-18-36(30(40)44-23)26(29(39)45-31(2,3)4)17-24(27(32)33)21-11-13-34-14-12-21/h7-10,21,23-26,34-35H,5-6,11-19H2,1-4H3,(H3,32,33)(H,37,38).

What are the key properties of 3-[4-[[3-[5-amino-5-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-piperidin-4-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoic acid?

3-[4-[[3-[5-amino-5-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-piperidin-4-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoic acid has a molecular weight of 667.83 g/mol, XLogP of 2.25, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-[5-amino-5-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-piperidin-4-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoic acid is sourced from PubChem (CID 90782455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).