[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[(2-methylsulfinylphenoxy)methyl]-3-pyridinyl]methyl N-tert-butylcarbamate

C31H40N2O4S — CID 91014051

IUPAC[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[(2-methylsulfinylphenoxy)methyl]-3-pyridinyl]methyl N-tert-butylcarbamate
SMILESCc1ccc(-c2c(COc3ccccc3S(C)=O)c(C)nc(CC(C)C)c2COC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C31H40N2O4S/c1-20(2)17-26-25(19-37-30(34)33-31(5,6)7)29(23-15-13-21(3)14-16-23)24(22(4)32-26)18-36-27-11-9-10-12-28(27)38(8)35/h9-16,20H,17-19H2,1-8H3,(H,33,34)
InChIKeyAQHUDAXYFCTRBO-UHFFFAOYSA-N
MW536.74 g/mol
LogP6.91
Rot. Bonds9

About [6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[(2-methylsulfinylphenoxy)methyl]-3-pyridinyl]methyl N-tert-butylcarbamate

[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[(2-methylsulfinylphenoxy)methyl]-3-pyridinyl]methyl N-tert-butylcarbamate (PubChem CID 91014051) has the molecular formula C31H40N2O4S and a molecular weight of 536.74 g/mol. Its IUPAC name is [6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[(2-methylsulfinylphenoxy)methyl]-3-pyridinyl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[(2-methylsulfinylphenoxy)methyl]-3-pyridinyl]methyl N-tert-butylcarbamate
PubChem CID91014051
Molecular FormulaC31H40N2O4S
Molecular Weight536.74 g/mol
Exact Mass536.27
IUPAC Name[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[(2-methylsulfinylphenoxy)methyl]-3-pyridinyl]methyl N-tert-butylcarbamate
SMILESCc1ccc(-c2c(COc3ccccc3S(C)=O)c(C)nc(CC(C)C)c2COC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C31H40N2O4S/c1-20(2)17-26-25(19-37-30(34)33-31(5,6)7)29(23-15-13-21(3)14-16-23)24(22(4)32-26)18-36-27-11-9-10-12-28(27)38(8)35/h9-16,20H,17-19H2,1-8H3,(H,33,34)
InChIKeyAQHUDAXYFCTRBO-UHFFFAOYSA-N
XLogP6.91
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[(2-methylsulfinylphenoxy)methyl]-3-pyridinyl]methyl N-tert-butylcarbamate?
The IUPAC name of [6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[(2-methylsulfinylphenoxy)methyl]-3-pyridinyl]methyl N-tert-butylcarbamate (CID 91014051) is [6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[(2-methylsulfinylphenoxy)methyl]-3-pyridinyl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[(2-methylsulfinylphenoxy)methyl]-3-pyridinyl]methyl N-tert-butylcarbamate?
The canonical SMILES for [6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[(2-methylsulfinylphenoxy)methyl]-3-pyridinyl]methyl N-tert-butylcarbamate is Cc1ccc(-c2c(COc3ccccc3S(C)=O)c(C)nc(CC(C)C)c2COC(=O)NC(C)(C)C)cc1.
What is the InChIKey of [6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[(2-methylsulfinylphenoxy)methyl]-3-pyridinyl]methyl N-tert-butylcarbamate?
The InChIKey is AQHUDAXYFCTRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4S/c1-20(2)17-26-25(19-37-30(34)33-31(5,6)7)29(23-15-13-21(3)14-16-23)24(22(4)32-26)18-36-27-11-9-10-12-28(27)38(8)35/h9-16,20H,17-19H2,1-8H3,(H,33,34).
What are the key properties of [6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[(2-methylsulfinylphenoxy)methyl]-3-pyridinyl]methyl N-tert-butylcarbamate?
[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[(2-methylsulfinylphenoxy)methyl]-3-pyridinyl]methyl N-tert-butylcarbamate has a molecular weight of 536.74 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[(2-methylsulfinylphenoxy)methyl]-3-pyridinyl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 91014051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).