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

C46H52N8O11S — CID 161192295

IUPAC[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
SMILES[H]/N=C(\NC(=O)c1ccccc1)c1ccc(N2CC(CN3CCN(CC(=O)OC(C)C)CC3)OC2=O)cc1.[H]/N=C(\NC(=O)c1ccccc1)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1
InChIInChI=1S/C27H33N5O5.C19H19N3O6S/c1-19(2)36-24(33)18-31-14-12-30(13-15-31)16-23-17-32(27(35)37-23)22-10-8-20(9-11-22)25(28)29-26(34)21-6-4-3-5-7-21;1-29(25,26)27-12-16-11-22(19(24)28-16)15-9-7-13(8-10-15)17(20)21-18(23)14-5-3-2-4-6-14/h3-11,19,23H,12-18H2,1-2H3,(H2,28,29,34);2-10,16H,11-12H2,1H3,(H2,20,21,23)
InChIKeyUTWPUTHSFORXLP-UHFFFAOYSA-N
MW925.03 g/mol
LogP4.08
Rot. Bonds14

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

[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (PubChem CID 161192295) has the molecular formula C46H52N8O11S and a molecular weight of 925.03 g/mol. Its IUPAC name is [3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Name[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
PubChem CID161192295
Molecular FormulaC46H52N8O11S
Molecular Weight925.03 g/mol
Exact Mass924.35
IUPAC Name[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
SMILES[H]/N=C(\NC(=O)c1ccccc1)c1ccc(N2CC(CN3CCN(CC(=O)OC(C)C)CC3)OC2=O)cc1.[H]/N=C(\NC(=O)c1ccccc1)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1
InChIInChI=1S/C27H33N5O5.C19H19N3O6S/c1-19(2)36-24(33)18-31-14-12-30(13-15-31)16-23-17-32(27(35)37-23)22-10-8-20(9-11-22)25(28)29-26(34)21-6-4-3-5-7-21;1-29(25,26)27-12-16-11-22(19(24)28-16)15-9-7-13(8-10-15)17(20)21-18(23)14-5-3-2-4-6-14/h3-11,19,23H,12-18H2,1-2H3,(H2,28,29,34);2-10,16H,11-12H2,1H3,(H2,20,21,23)
InChIKeyUTWPUTHSFORXLP-UHFFFAOYSA-N
XLogP4.08
TPSA241.13 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.03
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The IUPAC name of [3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (CID 161192295) is [3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for [3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for [3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is [H]/N=C(\NC(=O)c1ccccc1)c1ccc(N2CC(CN3CCN(CC(=O)OC(C)C)CC3)OC2=O)cc1.[H]/N=C(\NC(=O)c1ccccc1)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1.
What is the InChIKey of [3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The InChIKey is UTWPUTHSFORXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5.C19H19N3O6S/c1-19(2)36-24(33)18-31-14-12-30(13-15-31)16-23-17-32(27(35)37-23)22-10-8-20(9-11-22)25(28)29-26(34)21-6-4-3-5-7-21;1-29(25,26)27-12-16-11-22(19(24)28-16)15-9-7-13(8-10-15)17(20)21-18(23)14-5-3-2-4-6-14/h3-11,19,23H,12-18H2,1-2H3,(H2,28,29,34);2-10,16H,11-12H2,1H3,(H2,20,21,23).
What are the key properties of [3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 925.03 g/mol, XLogP of 4.08, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 161192295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).