benzyl (2S)-2-[3-[(5-bromo-2-methoxy-4-pyridinyl)methyl-methylsulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C42H52BBrN2O8S — CID 123744482

IUPACbenzyl (2S)-2-[3-[(5-bromo-2-methoxy-4-pyridinyl)methyl-methylsulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOc1cc(CN(c2c(C)c([C@H](OC(C)(C)C)C(=O)OCc3ccccc3)c(-c3ccc(C)cc3)c(C)c2B2OC(C)(C)C(C)(C)O2)S(C)(=O)=O)c(Br)cn1
InChIInChI=1S/C42H52BBrN2O8S/c1-26-18-20-30(21-19-26)34-27(2)36(43-53-41(7,8)42(9,10)54-43)37(46(55(12,48)49)24-31-22-33(50-11)45-23-32(31)44)28(3)35(34)38(52-40(4,5)6)39(47)51-25-29-16-14-13-15-17-29/h13-23,38H,24-25H2,1-12H3/t38-/m0/s1
InChIKeyVFVRHYFLQGUPRV-LHEWISCISA-N
MW835.67 g/mol
LogP8.31
Rot. Bonds12

About benzyl (2S)-2-[3-[(5-bromo-2-methoxy-4-pyridinyl)methyl-methylsulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

benzyl (2S)-2-[3-[(5-bromo-2-methoxy-4-pyridinyl)methyl-methylsulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 123744482) has the molecular formula C42H52BBrN2O8S and a molecular weight of 835.67 g/mol. Its IUPAC name is benzyl (2S)-2-[3-[(5-bromo-2-methoxy-4-pyridinyl)methyl-methylsulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namebenzyl (2S)-2-[3-[(5-bromo-2-methoxy-4-pyridinyl)methyl-methylsulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID123744482
Molecular FormulaC42H52BBrN2O8S
Molecular Weight835.67 g/mol
Exact Mass834.27
IUPAC Namebenzyl (2S)-2-[3-[(5-bromo-2-methoxy-4-pyridinyl)methyl-methylsulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOc1cc(CN(c2c(C)c([C@H](OC(C)(C)C)C(=O)OCc3ccccc3)c(-c3ccc(C)cc3)c(C)c2B2OC(C)(C)C(C)(C)O2)S(C)(=O)=O)c(Br)cn1
InChIInChI=1S/C42H52BBrN2O8S/c1-26-18-20-30(21-19-26)34-27(2)36(43-53-41(7,8)42(9,10)54-43)37(46(55(12,48)49)24-31-22-33(50-11)45-23-32(31)44)28(3)35(34)38(52-40(4,5)6)39(47)51-25-29-16-14-13-15-17-29/h13-23,38H,24-25H2,1-12H3/t38-/m0/s1
InChIKeyVFVRHYFLQGUPRV-LHEWISCISA-N
XLogP8.31
TPSA113.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.67
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[3-[(5-bromo-2-methoxy-4-pyridinyl)methyl-methylsulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[3-[(5-bromo-2-methoxy-4-pyridinyl)methyl-methylsulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of benzyl (2S)-2-[3-[(5-bromo-2-methoxy-4-pyridinyl)methyl-methylsulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 123744482) is benzyl (2S)-2-[3-[(5-bromo-2-methoxy-4-pyridinyl)methyl-methylsulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for benzyl (2S)-2-[3-[(5-bromo-2-methoxy-4-pyridinyl)methyl-methylsulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for benzyl (2S)-2-[3-[(5-bromo-2-methoxy-4-pyridinyl)methyl-methylsulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COc1cc(CN(c2c(C)c([C@H](OC(C)(C)C)C(=O)OCc3ccccc3)c(-c3ccc(C)cc3)c(C)c2B2OC(C)(C)C(C)(C)O2)S(C)(=O)=O)c(Br)cn1.
What is the InChIKey of benzyl (2S)-2-[3-[(5-bromo-2-methoxy-4-pyridinyl)methyl-methylsulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is VFVRHYFLQGUPRV-LHEWISCISA-N. The full InChI is InChI=1S/C42H52BBrN2O8S/c1-26-18-20-30(21-19-26)34-27(2)36(43-53-41(7,8)42(9,10)54-43)37(46(55(12,48)49)24-31-22-33(50-11)45-23-32(31)44)28(3)35(34)38(52-40(4,5)6)39(47)51-25-29-16-14-13-15-17-29/h13-23,38H,24-25H2,1-12H3/t38-/m0/s1.
What are the key properties of benzyl (2S)-2-[3-[(5-bromo-2-methoxy-4-pyridinyl)methyl-methylsulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
benzyl (2S)-2-[3-[(5-bromo-2-methoxy-4-pyridinyl)methyl-methylsulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 835.67 g/mol, XLogP of 8.31, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[3-[(5-bromo-2-methoxy-4-pyridinyl)methyl-methylsulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 123744482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).