methyl 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate

C32H40N2O4S — CID 69448811

IUPACmethyl 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate
SMILESCOC(=O)c1ccccc1SCc1c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c1-c1ccc(C)cc1
InChIInChI=1S/C32H40N2O4S/c1-20(2)17-27-25(18-33-31(36)38-32(5,6)7)29(23-15-13-21(3)14-16-23)26(22(4)34-27)19-39-28-12-10-9-11-24(28)30(35)37-8/h9-16,20H,17-19H2,1-8H3,(H,33,36)
InChIKeyVEOYFODFXMWQLW-UHFFFAOYSA-N
MW548.75 g/mol
LogP7.67
Rot. Bonds9

About methyl 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate

methyl 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate (PubChem CID 69448811) has the molecular formula C32H40N2O4S and a molecular weight of 548.75 g/mol. Its IUPAC name is methyl 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate
PubChem CID69448811
Molecular FormulaC32H40N2O4S
Molecular Weight548.75 g/mol
Exact Mass548.27
IUPAC Namemethyl 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate
SMILESCOC(=O)c1ccccc1SCc1c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c1-c1ccc(C)cc1
InChIInChI=1S/C32H40N2O4S/c1-20(2)17-27-25(18-33-31(36)38-32(5,6)7)29(23-15-13-21(3)14-16-23)26(22(4)34-27)19-39-28-12-10-9-11-24(28)30(35)37-8/h9-16,20H,17-19H2,1-8H3,(H,33,36)
InChIKeyVEOYFODFXMWQLW-UHFFFAOYSA-N
XLogP7.67
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.75
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate with MolForge

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Related Compounds

methyl 2-[2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]ethyl]benzoate
CID 69444826
3-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid
CID 150924068
[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate
CID 69367709
tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate
CID 86610841
methyl 4-(4-fluorophenyl)-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
CID 69445380
tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(1-oxobutan-2-yl)-3-pyridinyl]methyl]carbamate
CID 87886340
4-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid
CID 69446450
methyl 2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate
CID 174497530
(2-acetyloxyphenyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
CID 91398348
2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylidene]butanoic acid
CID 69447294
2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetic acid
CID 174512567
tert-butyl N-[[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)-3-pyridinyl]methyl]carbamate
CID 91014485

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate?
The IUPAC name of methyl 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate (CID 69448811) is methyl 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate.
What is the SMILES notation for methyl 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate?
The canonical SMILES for methyl 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate is COC(=O)c1ccccc1SCc1c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c1-c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate?
The InChIKey is VEOYFODFXMWQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4S/c1-20(2)17-27-25(18-33-31(36)38-32(5,6)7)29(23-15-13-21(3)14-16-23)26(22(4)34-27)19-39-28-12-10-9-11-24(28)30(35)37-8/h9-16,20H,17-19H2,1-8H3,(H,33,36).
What are the key properties of methyl 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate?
methyl 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate has a molecular weight of 548.75 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate is sourced from PubChem (CID 69448811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).