tert-butyl N-[(E,4S)-7-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-2,7-dimethyloct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-6-methylhept-2-en-4-yl]carbamate

C48H90N6O8 — CID 165080295

IUPACtert-butyl N-[(E,4S)-7-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-2,7-dimethyloct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-6-methylhept-2-en-4-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/C(C)(C)NC(=O)C1CC(C)(C)N(O)C(C)(C)C1)NC(=O)OC(C)(C)C.CC(C)C[C@@H](/C=C/CNC(=O)C1CC(C)(C)N(O)C(C)(C)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H47N3O4.C23H43N3O4/c1-17(2)14-19(26-21(30)32-22(3,4)5)12-13-23(6,7)27-20(29)18-15-24(8,9)28(31)25(10,11)16-18;1-16(2)13-18(25-20(28)30-21(3,4)5)11-10-12-24-19(27)17-14-22(6,7)26(29)23(8,9)15-17/h12-13,17-19,31H,14-16H2,1-11H3,(H,26,30)(H,27,29);10-11,16-18,29H,12-15H2,1-9H3,(H,24,27)(H,25,28)/b13-12+;11-10+/t19-;18-/m11/s1
InChIKeyFKWMFZNVFOTZIO-RDZHEFETSA-N
MW879.28 g/mol
LogP9.29
Rot. Bonds14

About tert-butyl N-[(E,4S)-7-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-2,7-dimethyloct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-6-methylhept-2-en-4-yl]carbamate

tert-butyl N-[(E,4S)-7-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-2,7-dimethyloct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-6-methylhept-2-en-4-yl]carbamate (PubChem CID 165080295) has the molecular formula C48H90N6O8 and a molecular weight of 879.28 g/mol. Its IUPAC name is tert-butyl N-[(E,4S)-7-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-2,7-dimethyloct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-6-methylhept-2-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,4S)-7-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-2,7-dimethyloct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-6-methylhept-2-en-4-yl]carbamate
PubChem CID165080295
Molecular FormulaC48H90N6O8
Molecular Weight879.28 g/mol
Exact Mass878.68
IUPAC Nametert-butyl N-[(E,4S)-7-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-2,7-dimethyloct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-6-methylhept-2-en-4-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/C(C)(C)NC(=O)C1CC(C)(C)N(O)C(C)(C)C1)NC(=O)OC(C)(C)C.CC(C)C[C@@H](/C=C/CNC(=O)C1CC(C)(C)N(O)C(C)(C)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H47N3O4.C23H43N3O4/c1-17(2)14-19(26-21(30)32-22(3,4)5)12-13-23(6,7)27-20(29)18-15-24(8,9)28(31)25(10,11)16-18;1-16(2)13-18(25-20(28)30-21(3,4)5)11-10-12-24-19(27)17-14-22(6,7)26(29)23(8,9)15-17/h12-13,17-19,31H,14-16H2,1-11H3,(H,26,30)(H,27,29);10-11,16-18,29H,12-15H2,1-9H3,(H,24,27)(H,25,28)/b13-12+;11-10+/t19-;18-/m11/s1
InChIKeyFKWMFZNVFOTZIO-RDZHEFETSA-N
XLogP9.29
TPSA181.80 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.28
LogP ≤ 59.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(E,4S)-7-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-2,7-dimethyloct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-6-methylhept-2-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-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-2,7-dimethyloct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-6-methylhept-2-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,4S)-7-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-2,7-dimethyloct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-6-methylhept-2-en-4-yl]carbamate (CID 165080295) is tert-butyl N-[(E,4S)-7-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-2,7-dimethyloct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-6-methylhept-2-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,4S)-7-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-2,7-dimethyloct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-6-methylhept-2-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,4S)-7-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-2,7-dimethyloct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-6-methylhept-2-en-4-yl]carbamate is CC(C)C[C@@H](/C=C/C(C)(C)NC(=O)C1CC(C)(C)N(O)C(C)(C)C1)NC(=O)OC(C)(C)C.CC(C)C[C@@H](/C=C/CNC(=O)C1CC(C)(C)N(O)C(C)(C)C1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,4S)-7-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-2,7-dimethyloct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-6-methylhept-2-en-4-yl]carbamate?
The InChIKey is FKWMFZNVFOTZIO-RDZHEFETSA-N. The full InChI is InChI=1S/C25H47N3O4.C23H43N3O4/c1-17(2)14-19(26-21(30)32-22(3,4)5)12-13-23(6,7)27-20(29)18-15-24(8,9)28(31)25(10,11)16-18;1-16(2)13-18(25-20(28)30-21(3,4)5)11-10-12-24-19(27)17-14-22(6,7)26(29)23(8,9)15-17/h12-13,17-19,31H,14-16H2,1-11H3,(H,26,30)(H,27,29);10-11,16-18,29H,12-15H2,1-9H3,(H,24,27)(H,25,28)/b13-12+;11-10+/t19-;18-/m11/s1.
What are the key properties of tert-butyl N-[(E,4S)-7-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-2,7-dimethyloct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-6-methylhept-2-en-4-yl]carbamate?
tert-butyl N-[(E,4S)-7-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-2,7-dimethyloct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-6-methylhept-2-en-4-yl]carbamate has a molecular weight of 879.28 g/mol, XLogP of 9.29, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,4S)-7-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-2,7-dimethyloct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]-6-methylhept-2-en-4-yl]carbamate is sourced from PubChem (CID 165080295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).