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

C35H50N8O13S3 — CID 158422006

About [3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 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;propan-2-yl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (PubChem CID 158422006) has the molecular formula C35H50N8O13S3 and a molecular weight of 887.03 g/mol. Its IUPAC name is [3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: [3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
• PubChem CID: 158422006
• Molecular Formula: C35H50N8O13S3
• Molecular Weight: 887.03 g/mol
• Exact Mass: 886.27
• IUPAC Name: [3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
• SMILES: CC(C)OC(=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/C22H33N5O6S.C13H17N3O7S2/c1-16(2)32-20(28)8-9-25-10-12-26(13-11-25)14-19-15-27(22(29)33-19)18-6-4-17(5-7-18)21(23)24-34(3,30)31;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/h4-7,16,19H,8-15H2,1-3H3,(H2,23,24);3-6,11H,7-8H2,1-2H3,(H2,14,15)
• InChIKey: HAPDTNPPRIFANK-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 280.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.03
LogP ≤ 5	0.29
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': '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 [3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?

The IUPAC name of [3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (CID 158422006) is [3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.

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

The canonical SMILES for [3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is CC(C)OC(=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 [3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?

The InChIKey is HAPDTNPPRIFANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O6S.C13H17N3O7S2/c1-16(2)32-20(28)8-9-25-10-12-26(13-11-25)14-19-15-27(22(29)33-19)18-6-4-17(5-7-18)21(23)24-34(3,30)31;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/h4-7,16,19H,8-15H2,1-3H3,(H2,23,24);3-6,11H,7-8H2,1-2H3,(H2,14,15).

What are the key properties of [3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 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;propan-2-yl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate has a molecular weight of 887.03 g/mol, XLogP of 0.29, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 158422006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).