tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(1-oxobutan-2-yl)-3-pyridinyl]methyl]carbamate

C27H38N2O3 — CID 87886340

IUPACtert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(1-oxobutan-2-yl)-3-pyridinyl]methyl]carbamate
SMILESCCC(C=O)c1c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c1-c1ccc(C)cc1
InChIInChI=1S/C27H38N2O3/c1-9-20(16-30)24-19(5)29-23(14-17(2)3)22(15-28-26(31)32-27(6,7)8)25(24)21-12-10-18(4)11-13-21/h10-13,16-17,20H,9,14-15H2,1-8H3,(H,28,31)
InChIKeyNSULKBNMCWRRMH-UHFFFAOYSA-N
MW438.61 g/mol
LogP6.28
Rot. Bonds8

About tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(1-oxobutan-2-yl)-3-pyridinyl]methyl]carbamate

tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(1-oxobutan-2-yl)-3-pyridinyl]methyl]carbamate (PubChem CID 87886340) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(1-oxobutan-2-yl)-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(1-oxobutan-2-yl)-3-pyridinyl]methyl]carbamate
PubChem CID87886340
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Nametert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(1-oxobutan-2-yl)-3-pyridinyl]methyl]carbamate
SMILESCCC(C=O)c1c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c1-c1ccc(C)cc1
InChIInChI=1S/C27H38N2O3/c1-9-20(16-30)24-19(5)29-23(14-17(2)3)22(15-28-26(31)32-27(6,7)8)25(24)21-12-10-18(4)11-13-21/h10-13,16-17,20H,9,14-15H2,1-8H3,(H,28,31)
InChIKeyNSULKBNMCWRRMH-UHFFFAOYSA-N
XLogP6.28
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(1-oxobutan-2-yl)-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(1-oxobutan-2-yl)-3-pyridinyl]methyl]carbamate (CID 87886340) is tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(1-oxobutan-2-yl)-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(1-oxobutan-2-yl)-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(1-oxobutan-2-yl)-3-pyridinyl]methyl]carbamate is CCC(C=O)c1c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c1-c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(1-oxobutan-2-yl)-3-pyridinyl]methyl]carbamate?
The InChIKey is NSULKBNMCWRRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-9-20(16-30)24-19(5)29-23(14-17(2)3)22(15-28-26(31)32-27(6,7)8)25(24)21-12-10-18(4)11-13-21/h10-13,16-17,20H,9,14-15H2,1-8H3,(H,28,31).
What are the key properties of tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(1-oxobutan-2-yl)-3-pyridinyl]methyl]carbamate?
tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(1-oxobutan-2-yl)-3-pyridinyl]methyl]carbamate has a molecular weight of 438.61 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(1-oxobutan-2-yl)-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 87886340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).