methyl 2-[[3-[[(2-methoxy-2-oxo-1-phenylethyl)-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetate

C28H32N2O8S2 — CID 24761776

IUPACmethyl 2-[[3-[[(2-methoxy-2-oxo-1-phenylethyl)-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N(Cc1cccc(CN(C(C(=O)OC)c2ccccc2)S(C)(=O)=O)c1)S(C)(=O)=O
InChIInChI=1S/C28H32N2O8S2/c1-37-27(31)25(23-14-7-5-8-15-23)29(39(3,33)34)19-21-12-11-13-22(18-21)20-30(40(4,35)36)26(28(32)38-2)24-16-9-6-10-17-24/h5-18,25-26H,19-20H2,1-4H3
InChIKeyNVFXSDRCIHISOF-UHFFFAOYSA-N
MW588.70 g/mol
LogP3.04
Rot. Bonds12

About methyl 2-[[3-[[(2-methoxy-2-oxo-1-phenylethyl)-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetate

methyl 2-[[3-[[(2-methoxy-2-oxo-1-phenylethyl)-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetate (PubChem CID 24761776) has the molecular formula C28H32N2O8S2 and a molecular weight of 588.70 g/mol. Its IUPAC name is methyl 2-[[3-[[(2-methoxy-2-oxo-1-phenylethyl)-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[(2-methoxy-2-oxo-1-phenylethyl)-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetate
PubChem CID24761776
Molecular FormulaC28H32N2O8S2
Molecular Weight588.70 g/mol
Exact Mass588.16
IUPAC Namemethyl 2-[[3-[[(2-methoxy-2-oxo-1-phenylethyl)-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N(Cc1cccc(CN(C(C(=O)OC)c2ccccc2)S(C)(=O)=O)c1)S(C)(=O)=O
InChIInChI=1S/C28H32N2O8S2/c1-37-27(31)25(23-14-7-5-8-15-23)29(39(3,33)34)19-21-12-11-13-22(18-21)20-30(40(4,35)36)26(28(32)38-2)24-16-9-6-10-17-24/h5-18,25-26H,19-20H2,1-4H3
InChIKeyNVFXSDRCIHISOF-UHFFFAOYSA-N
XLogP3.04
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.70
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[(2-methoxy-2-oxo-1-phenylethyl)-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetate?
The IUPAC name of methyl 2-[[3-[[(2-methoxy-2-oxo-1-phenylethyl)-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetate (CID 24761776) is methyl 2-[[3-[[(2-methoxy-2-oxo-1-phenylethyl)-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[[3-[[(2-methoxy-2-oxo-1-phenylethyl)-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetate?
The canonical SMILES for methyl 2-[[3-[[(2-methoxy-2-oxo-1-phenylethyl)-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetate is COC(=O)C(c1ccccc1)N(Cc1cccc(CN(C(C(=O)OC)c2ccccc2)S(C)(=O)=O)c1)S(C)(=O)=O.
What is the InChIKey of methyl 2-[[3-[[(2-methoxy-2-oxo-1-phenylethyl)-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetate?
The InChIKey is NVFXSDRCIHISOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O8S2/c1-37-27(31)25(23-14-7-5-8-15-23)29(39(3,33)34)19-21-12-11-13-22(18-21)20-30(40(4,35)36)26(28(32)38-2)24-16-9-6-10-17-24/h5-18,25-26H,19-20H2,1-4H3.
What are the key properties of methyl 2-[[3-[[(2-methoxy-2-oxo-1-phenylethyl)-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetate?
methyl 2-[[3-[[(2-methoxy-2-oxo-1-phenylethyl)-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetate has a molecular weight of 588.70 g/mol, XLogP of 3.04, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[(2-methoxy-2-oxo-1-phenylethyl)-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetate is sourced from PubChem (CID 24761776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).