tert-butyl N-[3-hydroxy-1-phenyl-4-[[3-(2-trimethylsilylethynyl)phenyl]methylamino]butan-2-yl]carbamate

C27H38N2O3Si — CID 68958578

IUPACtert-butyl N-[3-hydroxy-1-phenyl-4-[[3-(2-trimethylsilylethynyl)phenyl]methylamino]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCc1cccc(C#C[Si](C)(C)C)c1
InChIInChI=1S/C27H38N2O3Si/c1-27(2,3)32-26(31)29-24(18-21-11-8-7-9-12-21)25(30)20-28-19-23-14-10-13-22(17-23)15-16-33(4,5)6/h7-14,17,24-25,28,30H,18-20H2,1-6H3,(H,29,31)
InChIKeyKXEBRJGDILFTCD-UHFFFAOYSA-N
MW466.70 g/mol
LogP4.50
Rot. Bonds8

About tert-butyl N-[3-hydroxy-1-phenyl-4-[[3-(2-trimethylsilylethynyl)phenyl]methylamino]butan-2-yl]carbamate

tert-butyl N-[3-hydroxy-1-phenyl-4-[[3-(2-trimethylsilylethynyl)phenyl]methylamino]butan-2-yl]carbamate (PubChem CID 68958578) has the molecular formula C27H38N2O3Si and a molecular weight of 466.70 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-phenyl-4-[[3-(2-trimethylsilylethynyl)phenyl]methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-1-phenyl-4-[[3-(2-trimethylsilylethynyl)phenyl]methylamino]butan-2-yl]carbamate
PubChem CID68958578
Molecular FormulaC27H38N2O3Si
Molecular Weight466.70 g/mol
Exact Mass466.27
IUPAC Nametert-butyl N-[3-hydroxy-1-phenyl-4-[[3-(2-trimethylsilylethynyl)phenyl]methylamino]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCc1cccc(C#C[Si](C)(C)C)c1
InChIInChI=1S/C27H38N2O3Si/c1-27(2,3)32-26(31)29-24(18-21-11-8-7-9-12-21)25(30)20-28-19-23-14-10-13-22(17-23)15-16-33(4,5)6/h7-14,17,24-25,28,30H,18-20H2,1-6H3,(H,29,31)
InChIKeyKXEBRJGDILFTCD-UHFFFAOYSA-N
XLogP4.50
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.70
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-hydroxy-1-phenyl-4-[[3-(2-trimethylsilylethynyl)phenyl]methylamino]butan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662262
tert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 59167048
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]-1-phenylbutan-2-yl]carbamate
CID 90768857
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-nitrophenyl)methylamino]-1-phenylbutan-2-yl]carbamate
CID 91581123
tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
CID 5327517
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
CID 142012207
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 57067699
tert-butyl N-[(2S,3S)-4-[[(3R)-3-(3,4-dihydroxybutanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 56982926
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
tert-butyl N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
(2R,4S,5S)-2-[(3-cyanophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 22874291
tert-butyl N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylmethylamino)-1-phenylbutan-2-yl]carbamate
CID 69428367

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-1-phenyl-4-[[3-(2-trimethylsilylethynyl)phenyl]methylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-1-phenyl-4-[[3-(2-trimethylsilylethynyl)phenyl]methylamino]butan-2-yl]carbamate (CID 68958578) is tert-butyl N-[3-hydroxy-1-phenyl-4-[[3-(2-trimethylsilylethynyl)phenyl]methylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-1-phenyl-4-[[3-(2-trimethylsilylethynyl)phenyl]methylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-1-phenyl-4-[[3-(2-trimethylsilylethynyl)phenyl]methylamino]butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCc1cccc(C#C[Si](C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-hydroxy-1-phenyl-4-[[3-(2-trimethylsilylethynyl)phenyl]methylamino]butan-2-yl]carbamate?
The InChIKey is KXEBRJGDILFTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3Si/c1-27(2,3)32-26(31)29-24(18-21-11-8-7-9-12-21)25(30)20-28-19-23-14-10-13-22(17-23)15-16-33(4,5)6/h7-14,17,24-25,28,30H,18-20H2,1-6H3,(H,29,31).
What are the key properties of tert-butyl N-[3-hydroxy-1-phenyl-4-[[3-(2-trimethylsilylethynyl)phenyl]methylamino]butan-2-yl]carbamate?
tert-butyl N-[3-hydroxy-1-phenyl-4-[[3-(2-trimethylsilylethynyl)phenyl]methylamino]butan-2-yl]carbamate has a molecular weight of 466.70 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-hydroxy-1-phenyl-4-[[3-(2-trimethylsilylethynyl)phenyl]methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 68958578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).