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

C34H46N8O14S3 — CID 159027784

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

ethyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (PubChem CID 159027784) has the molecular formula C34H46N8O14S3 and a molecular weight of 886.98 g/mol. Its IUPAC name is ethyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: ethyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
• PubChem CID: 159027784
• Molecular Formula: C34H46N8O14S3
• Molecular Weight: 886.98 g/mol
• Exact Mass: 886.23
• IUPAC Name: ethyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
• SMILES: CCOC(=O)CCN1CCN(CC2CN(c3ccc(C(N)=NS(C)(=O)=O)cc3)C(=O)O2)CC1=O.CS(=O)(=O)N=C(N)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1
• InChI: InChI=1S/C21H29N5O7S.C13H17N3O7S2/c1-3-32-19(28)8-9-25-11-10-24(14-18(25)27)12-17-13-26(21(29)33-17)16-6-4-15(5-7-16)20(22)23-34(2,30)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/h4-7,17H,3,8-14H2,1-2H3,(H2,22,23);3-6,11H,7-8H2,1-2H3,(H2,14,15)
• InChIKey: JUMLLTARDYFMNS-UHFFFAOYSA-N
• XLogP: -0.57
• TPSA: 297.34 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	886.98
LogP ≤ 5	-0.57
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 ethyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

The IUPAC name of ethyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (CID 159027784) is ethyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

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

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

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

The InChIKey is JUMLLTARDYFMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O7S.C13H17N3O7S2/c1-3-32-19(28)8-9-25-11-10-24(14-18(25)27)12-17-13-26(21(29)33-17)16-6-4-15(5-7-16)20(22)23-34(2,30)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/h4-7,17H,3,8-14H2,1-2H3,(H2,22,23);3-6,11H,7-8H2,1-2H3,(H2,14,15).

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

ethyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate has a molecular weight of 886.98 g/mol, XLogP of -0.57, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 159027784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).