benzyl 2-[4-[[2-oxo-3-[4-(N'-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate

C50H52N8O13S — CID 173268516

About benzyl 2-[4-[[2-oxo-3-[4-(N'-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate

benzyl 2-[4-[[2-oxo-3-[4-(N'-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate (PubChem CID 173268516) has the molecular formula C50H52N8O13S and a molecular weight of 1005.08 g/mol. Its IUPAC name is benzyl 2-[4-[[2-oxo-3-[4-(N'-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: benzyl 2-[4-[[2-oxo-3-[4-(N'-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate
• PubChem CID: 173268516
• Molecular Formula: C50H52N8O13S
• Molecular Weight: 1005.08 g/mol
• Exact Mass: 1004.34
• IUPAC Name: benzyl 2-[4-[[2-oxo-3-[4-(N'-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate
• SMILES: NC(=NC(=O)Oc1ccccc1)c1ccc(N2CC(CN3CCN(CC(=O)OCc4ccccc4)CC3)OC2=O)cc1.[H]/N=C(\NC(=O)Oc1ccccc1)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1
• InChI: InChI=1S/C31H33N5O6.C19H19N3O7S/c32-29(33-30(38)41-26-9-5-2-6-10-26)24-11-13-25(14-12-24)36-20-27(42-31(36)39)19-34-15-17-35(18-16-34)21-28(37)40-22-23-7-3-1-4-8-23;1-30(25,26)27-12-16-11-22(19(24)29-16)14-9-7-13(8-10-14)17(20)21-18(23)28-15-5-3-2-4-6-15/h1-14,27H,15-22H2,(H2,32,33,38);2-10,16H,11-12H2,1H3,(H2,20,21,23)
• InChIKey: VSNTXOFQRZZYTK-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 262.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.08
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 benzyl 2-[4-[[2-oxo-3-[4-(N'-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate?

The IUPAC name of benzyl 2-[4-[[2-oxo-3-[4-(N'-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate (CID 173268516) is benzyl 2-[4-[[2-oxo-3-[4-(N'-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate.

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

The canonical SMILES for benzyl 2-[4-[[2-oxo-3-[4-(N'-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate is NC(=NC(=O)Oc1ccccc1)c1ccc(N2CC(CN3CCN(CC(=O)OCc4ccccc4)CC3)OC2=O)cc1.[H]/N=C(\NC(=O)Oc1ccccc1)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1.

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

The InChIKey is VSNTXOFQRZZYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O6.C19H19N3O7S/c32-29(33-30(38)41-26-9-5-2-6-10-26)24-11-13-25(14-12-24)36-20-27(42-31(36)39)19-34-15-17-35(18-16-34)21-28(37)40-22-23-7-3-1-4-8-23;1-30(25,26)27-12-16-11-22(19(24)29-16)14-9-7-13(8-10-14)17(20)21-18(23)28-15-5-3-2-4-6-15/h1-14,27H,15-22H2,(H2,32,33,38);2-10,16H,11-12H2,1H3,(H2,20,21,23).

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

benzyl 2-[4-[[2-oxo-3-[4-(N'-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate has a molecular weight of 1005.08 g/mol, XLogP of 5.38, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[4-[[2-oxo-3-[4-(N'-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 173268516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).