tert-butyl N-[(E,4S)-7,7-dibenzyl-2-methyl-8-oxo-8-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]oct-5-en-4-yl]carbamate

C37H55N3O3 — CID 166626310

IUPACtert-butyl N-[(E,4S)-7,7-dibenzyl-2-methyl-8-oxo-8-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]oct-5-en-4-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/C(Cc1ccccc1)(Cc1ccccc1)C(=O)NC1CC(C)(C)NC(C)(C)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C37H55N3O3/c1-27(2)22-30(39-33(42)43-34(3,4)5)20-21-37(23-28-16-12-10-13-17-28,24-29-18-14-11-15-19-29)32(41)38-31-25-35(6,7)40-36(8,9)26-31/h10-21,27,30-31,40H,22-26H2,1-9H3,(H,38,41)(H,39,42)/b21-20+/t30-/m1/s1
InChIKeyXYAMZLWJOWLJER-JGNKQBHLSA-N
MW589.87 g/mol
LogP7.38
Rot. Bonds11

About tert-butyl N-[(E,4S)-7,7-dibenzyl-2-methyl-8-oxo-8-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]oct-5-en-4-yl]carbamate

tert-butyl N-[(E,4S)-7,7-dibenzyl-2-methyl-8-oxo-8-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]oct-5-en-4-yl]carbamate (PubChem CID 166626310) has the molecular formula C37H55N3O3 and a molecular weight of 589.87 g/mol. Its IUPAC name is tert-butyl N-[(E,4S)-7,7-dibenzyl-2-methyl-8-oxo-8-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]oct-5-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,4S)-7,7-dibenzyl-2-methyl-8-oxo-8-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]oct-5-en-4-yl]carbamate
PubChem CID166626310
Molecular FormulaC37H55N3O3
Molecular Weight589.87 g/mol
Exact Mass589.42
IUPAC Nametert-butyl N-[(E,4S)-7,7-dibenzyl-2-methyl-8-oxo-8-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]oct-5-en-4-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/C(Cc1ccccc1)(Cc1ccccc1)C(=O)NC1CC(C)(C)NC(C)(C)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C37H55N3O3/c1-27(2)22-30(39-33(42)43-34(3,4)5)20-21-37(23-28-16-12-10-13-17-28,24-29-18-14-11-15-19-29)32(41)38-31-25-35(6,7)40-36(8,9)26-31/h10-21,27,30-31,40H,22-26H2,1-9H3,(H,38,41)(H,39,42)/b21-20+/t30-/m1/s1
InChIKeyXYAMZLWJOWLJER-JGNKQBHLSA-N
XLogP7.38
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.87
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(E,4S)-7,7-dibenzyl-2-methyl-8-oxo-8-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]oct-5-en-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,4S)-7,7-dibenzyl-2-methyl-8-oxo-8-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]oct-5-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,4S)-7,7-dibenzyl-2-methyl-8-oxo-8-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]oct-5-en-4-yl]carbamate (CID 166626310) is tert-butyl N-[(E,4S)-7,7-dibenzyl-2-methyl-8-oxo-8-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]oct-5-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,4S)-7,7-dibenzyl-2-methyl-8-oxo-8-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]oct-5-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,4S)-7,7-dibenzyl-2-methyl-8-oxo-8-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]oct-5-en-4-yl]carbamate is CC(C)C[C@@H](/C=C/C(Cc1ccccc1)(Cc1ccccc1)C(=O)NC1CC(C)(C)NC(C)(C)C1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,4S)-7,7-dibenzyl-2-methyl-8-oxo-8-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]oct-5-en-4-yl]carbamate?
The InChIKey is XYAMZLWJOWLJER-JGNKQBHLSA-N. The full InChI is InChI=1S/C37H55N3O3/c1-27(2)22-30(39-33(42)43-34(3,4)5)20-21-37(23-28-16-12-10-13-17-28,24-29-18-14-11-15-19-29)32(41)38-31-25-35(6,7)40-36(8,9)26-31/h10-21,27,30-31,40H,22-26H2,1-9H3,(H,38,41)(H,39,42)/b21-20+/t30-/m1/s1.
What are the key properties of tert-butyl N-[(E,4S)-7,7-dibenzyl-2-methyl-8-oxo-8-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]oct-5-en-4-yl]carbamate?
tert-butyl N-[(E,4S)-7,7-dibenzyl-2-methyl-8-oxo-8-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]oct-5-en-4-yl]carbamate has a molecular weight of 589.87 g/mol, XLogP of 7.38, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,4S)-7,7-dibenzyl-2-methyl-8-oxo-8-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]oct-5-en-4-yl]carbamate is sourced from PubChem (CID 166626310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).