butyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

C36H52N8O13S3 — CID 158962609

About butyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

butyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (PubChem CID 158962609) has the molecular formula C36H52N8O13S3 and a molecular weight of 901.06 g/mol. Its IUPAC name is butyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: butyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
• PubChem CID: 158962609
• Molecular Formula: C36H52N8O13S3
• Molecular Weight: 901.06 g/mol
• Exact Mass: 900.28
• IUPAC Name: butyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
• SMILES: CCCCOC(=O)CCN1CCN(CC2CN(c3ccc(C(N)=NS(C)(=O)=O)cc3)C(=O)O2)CC1.CS(=O)(=O)N=C(N)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1
• InChI: InChI=1S/C23H35N5O6S.C13H17N3O7S2/c1-3-4-15-33-21(29)9-10-26-11-13-27(14-12-26)16-20-17-28(23(30)34-20)19-7-5-18(6-8-19)22(24)25-35(2,31)32;1-24(18,19)15-12(14)9-3-5-10(6-4-9)16-7-11(23-13(16)17)8-22-25(2,20)21/h5-8,20H,3-4,9-17H2,1-2H3,(H2,24,25);3-6,11H,7-8H2,1-2H3,(H2,14,15)
• InChIKey: JMUPCSWXEIHFGC-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 280.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.06
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

The IUPAC name of butyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (CID 158962609) is butyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

What is the SMILES notation for butyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

The canonical SMILES for butyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is CCCCOC(=O)CCN1CCN(CC2CN(c3ccc(C(N)=NS(C)(=O)=O)cc3)C(=O)O2)CC1.CS(=O)(=O)N=C(N)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1.

What is the InChIKey of butyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

The InChIKey is JMUPCSWXEIHFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O6S.C13H17N3O7S2/c1-3-4-15-33-21(29)9-10-26-11-13-27(14-12-26)16-20-17-28(23(30)34-20)19-7-5-18(6-8-19)22(24)25-35(2,31)32;1-24(18,19)15-12(14)9-3-5-10(6-4-9)16-7-11(23-13(16)17)8-22-25(2,20)21/h5-8,20H,3-4,9-17H2,1-2H3,(H2,24,25);3-6,11H,7-8H2,1-2H3,(H2,14,15).

What are the key properties of butyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

butyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate has a molecular weight of 901.06 g/mol, XLogP of 0.68, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 158962609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).