tert-butyl N-benzyl-N-[(E,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-4-(triethylsilyloxymethyl)hex-1-en-3-yl]carbamate

C37H61NO4Si2 — CID 15743156

IUPACtert-butyl N-benzyl-N-[(E,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-4-(triethylsilyloxymethyl)hex-1-en-3-yl]carbamate
SMILESCC[Si](CC)(CC)OCC([C@H](C)O[Si](C)(C)C(C)(C)C)[C@H](/C=C/c1ccccc1)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C37H61NO4Si2/c1-13-44(14-2,15-3)40-29-33(30(4)42-43(11,12)37(8,9)10)34(27-26-31-22-18-16-19-23-31)38(35(39)41-36(5,6)7)28-32-24-20-17-21-25-32/h16-27,30,33-34H,13-15,28-29H2,1-12H3/b27-26+/t30-,33?,34-/m0/s1
InChIKeyXUJJWSMBMAYDLR-CCAANIPBSA-N
MW640.07 g/mol
LogP10.55
Rot. Bonds15

About tert-butyl N-benzyl-N-[(E,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-4-(triethylsilyloxymethyl)hex-1-en-3-yl]carbamate

tert-butyl N-benzyl-N-[(E,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-4-(triethylsilyloxymethyl)hex-1-en-3-yl]carbamate (PubChem CID 15743156) has the molecular formula C37H61NO4Si2 and a molecular weight of 640.07 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(E,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-4-(triethylsilyloxymethyl)hex-1-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(E,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-4-(triethylsilyloxymethyl)hex-1-en-3-yl]carbamate
PubChem CID15743156
Molecular FormulaC37H61NO4Si2
Molecular Weight640.07 g/mol
Exact Mass639.41
IUPAC Nametert-butyl N-benzyl-N-[(E,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-4-(triethylsilyloxymethyl)hex-1-en-3-yl]carbamate
SMILESCC[Si](CC)(CC)OCC([C@H](C)O[Si](C)(C)C(C)(C)C)[C@H](/C=C/c1ccccc1)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C37H61NO4Si2/c1-13-44(14-2,15-3)40-29-33(30(4)42-43(11,12)37(8,9)10)34(27-26-31-22-18-16-19-23-31)38(35(39)41-36(5,6)7)28-32-24-20-17-21-25-32/h16-27,30,33-34H,13-15,28-29H2,1-12H3/b27-26+/t30-,33?,34-/m0/s1
InChIKeyXUJJWSMBMAYDLR-CCAANIPBSA-N
XLogP10.55
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.07
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
CID 53242249
[(3S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N,N-dibenzylcarbamate
CID 91536914
tert-butyl N-benzyl-N-[(2R,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxetan-3-yl]carbamate
CID 10740880
ethyl N-benzyl-N-[(2S)-1-phenylselanyl-2-tri(propan-2-yl)silyloxypropyl]carbamate
CID 11082172
tert-butyl N-benzyl-N-[5-[tert-butyl(dimethyl)silyl]oxypent-1-ynyl]carbamate
CID 11516976
tert-butyl N-benzyl-N-[(2S)-3-[dimethyl(phenyl)silyl]but-3-en-2-yl]carbamate
CID 11668384
[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-3,7-dimethylocta-1,2-dienyl] N,N-di(propan-2-yl)carbamate
CID 12103454
[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-3,7-dimethyl-1-trimethylsilylocta-1,2-dienyl] N,N-di(propan-2-yl)carbamate
CID 12103455
[(2R,3R)-1-benzhydryl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
CID 134835198
tert-butyl N-benzyl-N-[(2S)-1-[dimethyl(phenyl)silyl]-1-oxopropan-2-yl]carbamate
CID 134886997
tert-butyl N-benzyl-N-[(Z)-2-[dimethyl(phenyl)silyl]but-2-enyl]carbamate
CID 10620730
(E)-(2R,3S)-2-((1'S)-1'-Tert-butyldimethylsiloxyethyl)-3-(N-benzyl-tert-butyloxycarbonylamino)-5-phenyl-4-pentenoic acid
CID 134747923

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(E,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-4-(triethylsilyloxymethyl)hex-1-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(E,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-4-(triethylsilyloxymethyl)hex-1-en-3-yl]carbamate (CID 15743156) is tert-butyl N-benzyl-N-[(E,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-4-(triethylsilyloxymethyl)hex-1-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(E,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-4-(triethylsilyloxymethyl)hex-1-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(E,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-4-(triethylsilyloxymethyl)hex-1-en-3-yl]carbamate is CC[Si](CC)(CC)OCC([C@H](C)O[Si](C)(C)C(C)(C)C)[C@H](/C=C/c1ccccc1)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-[(E,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-4-(triethylsilyloxymethyl)hex-1-en-3-yl]carbamate?
The InChIKey is XUJJWSMBMAYDLR-CCAANIPBSA-N. The full InChI is InChI=1S/C37H61NO4Si2/c1-13-44(14-2,15-3)40-29-33(30(4)42-43(11,12)37(8,9)10)34(27-26-31-22-18-16-19-23-31)38(35(39)41-36(5,6)7)28-32-24-20-17-21-25-32/h16-27,30,33-34H,13-15,28-29H2,1-12H3/b27-26+/t30-,33?,34-/m0/s1.
What are the key properties of tert-butyl N-benzyl-N-[(E,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-4-(triethylsilyloxymethyl)hex-1-en-3-yl]carbamate?
tert-butyl N-benzyl-N-[(E,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-4-(triethylsilyloxymethyl)hex-1-en-3-yl]carbamate has a molecular weight of 640.07 g/mol, XLogP of 10.55, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(E,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-4-(triethylsilyloxymethyl)hex-1-en-3-yl]carbamate is sourced from PubChem (CID 15743156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).