tert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate

C23H36N2O3 — CID 10834164

IUPACtert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate
SMILESCC(C)C(/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C23H36N2O3/c1-16(2)19(21(26)24-15-18-11-9-8-10-12-18)13-14-20(17(3)4)25-22(27)28-23(5,6)7/h8-14,16-17,19-20H,15H2,1-7H3,(H,24,26)(H,25,27)/b14-13+/t19?,20-/m1/s1
InChIKeyOTTKTSJHDKGILD-PPKNFKQDSA-N
MW388.55 g/mol
LogP4.68
Rot. Bonds8

About tert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate

tert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate (PubChem CID 10834164) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is tert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate
PubChem CID10834164
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Nametert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate
SMILESCC(C)C(/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C23H36N2O3/c1-16(2)19(21(26)24-15-18-11-9-8-10-12-18)13-14-20(17(3)4)25-22(27)28-23(5,6)7/h8-14,16-17,19-20H,15H2,1-7H3,(H,24,26)(H,25,27)/b14-13+/t19?,20-/m1/s1
InChIKeyOTTKTSJHDKGILD-PPKNFKQDSA-N
XLogP4.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 18348128
tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
tert-butyl N-[(2S,3R)-1-(benzylamino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7201499
tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
CID 167024032
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 139979293
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039029
tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate
CID 70063311
[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate
CID 10088199
tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate
CID 142672217
[(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 11762567
tert-butyl (2S,3R)-2-[(E)-1-(benzylamino)-1-oxo-4-phenylbut-3-en-2-yl]-3-(hydrazinecarbonyl)-5-methylhexanoate
CID 70204291

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate (CID 10834164) is tert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate is CC(C)C(/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate?
The InChIKey is OTTKTSJHDKGILD-PPKNFKQDSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-16(2)19(21(26)24-15-18-11-9-8-10-12-18)13-14-20(17(3)4)25-22(27)28-23(5,6)7/h8-14,16-17,19-20H,15H2,1-7H3,(H,24,26)(H,25,27)/b14-13+/t19?,20-/m1/s1.
What are the key properties of tert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate?
tert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate has a molecular weight of 388.55 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate is sourced from PubChem (CID 10834164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).