tert-butyl (2R)-2-[methyl-[3-[methyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]phenyl]sulfonylamino]-2-phenylacetate

C32H40N2O8S2 — CID 24761788

IUPACtert-butyl (2R)-2-[methyl-[3-[methyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]phenyl]sulfonylamino]-2-phenylacetate
SMILESCN([C@@H](C(=O)OC(C)(C)C)c1ccccc1)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[C@@H](C(=O)OC(C)(C)C)c2ccccc2)c1
InChIInChI=1S/C32H40N2O8S2/c1-31(2,3)41-29(35)27(23-16-11-9-12-17-23)33(7)43(37,38)25-20-15-21-26(22-25)44(39,40)34(8)28(24-18-13-10-14-19-24)30(36)42-32(4,5)6/h9-22,27-28H,1-8H3/t27-,28-/m1/s1
InChIKeyZHQWYAPBHBHCGV-VSGBNLITSA-N
MW644.81 g/mol
LogP5.09
Rot. Bonds10

About tert-butyl (2R)-2-[methyl-[3-[methyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]phenyl]sulfonylamino]-2-phenylacetate

tert-butyl (2R)-2-[methyl-[3-[methyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]phenyl]sulfonylamino]-2-phenylacetate (PubChem CID 24761788) has the molecular formula C32H40N2O8S2 and a molecular weight of 644.81 g/mol. Its IUPAC name is tert-butyl (2R)-2-[methyl-[3-[methyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]phenyl]sulfonylamino]-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[methyl-[3-[methyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]phenyl]sulfonylamino]-2-phenylacetate
PubChem CID24761788
Molecular FormulaC32H40N2O8S2
Molecular Weight644.81 g/mol
Exact Mass644.22
IUPAC Nametert-butyl (2R)-2-[methyl-[3-[methyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]phenyl]sulfonylamino]-2-phenylacetate
SMILESCN([C@@H](C(=O)OC(C)(C)C)c1ccccc1)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[C@@H](C(=O)OC(C)(C)C)c2ccccc2)c1
InChIInChI=1S/C32H40N2O8S2/c1-31(2,3)41-29(35)27(23-16-11-9-12-17-23)33(7)43(37,38)25-20-15-21-26(22-25)44(39,40)34(8)28(24-18-13-10-14-19-24)30(36)42-32(4,5)6/h9-22,27-28H,1-8H3/t27-,28-/m1/s1
InChIKeyZHQWYAPBHBHCGV-VSGBNLITSA-N
XLogP5.09
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.81
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[methyl-[3-[methyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]phenyl]sulfonylamino]-2-phenylacetate?
The IUPAC name of tert-butyl (2R)-2-[methyl-[3-[methyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]phenyl]sulfonylamino]-2-phenylacetate (CID 24761788) is tert-butyl (2R)-2-[methyl-[3-[methyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]phenyl]sulfonylamino]-2-phenylacetate.
What is the SMILES notation for tert-butyl (2R)-2-[methyl-[3-[methyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]phenyl]sulfonylamino]-2-phenylacetate?
The canonical SMILES for tert-butyl (2R)-2-[methyl-[3-[methyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]phenyl]sulfonylamino]-2-phenylacetate is CN([C@@H](C(=O)OC(C)(C)C)c1ccccc1)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[C@@H](C(=O)OC(C)(C)C)c2ccccc2)c1.
What is the InChIKey of tert-butyl (2R)-2-[methyl-[3-[methyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]phenyl]sulfonylamino]-2-phenylacetate?
The InChIKey is ZHQWYAPBHBHCGV-VSGBNLITSA-N. The full InChI is InChI=1S/C32H40N2O8S2/c1-31(2,3)41-29(35)27(23-16-11-9-12-17-23)33(7)43(37,38)25-20-15-21-26(22-25)44(39,40)34(8)28(24-18-13-10-14-19-24)30(36)42-32(4,5)6/h9-22,27-28H,1-8H3/t27-,28-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[methyl-[3-[methyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]phenyl]sulfonylamino]-2-phenylacetate?
tert-butyl (2R)-2-[methyl-[3-[methyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]phenyl]sulfonylamino]-2-phenylacetate has a molecular weight of 644.81 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[methyl-[3-[methyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]phenyl]sulfonylamino]-2-phenylacetate is sourced from PubChem (CID 24761788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).