benzyl N-[1-[3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-oxo-3-pyridinyl]carbamate

C31H38F3N3O5Si — CID 67611941

IUPACbenzyl N-[1-[3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-oxo-3-pyridinyl]carbamate
SMILESCC(=O)NC(Cc1ccccc1)C(O[Si](C)(C)C(C)(C)C)(n1cccc(NC(=O)OCc2ccccc2)c1=O)C(F)(F)F
InChIInChI=1S/C31H38F3N3O5Si/c1-22(38)35-26(20-23-14-9-7-10-15-23)30(31(32,33)34,42-43(5,6)29(2,3)4)37-19-13-18-25(27(37)39)36-28(40)41-21-24-16-11-8-12-17-24/h7-19,26H,20-21H2,1-6H3,(H,35,38)(H,36,40)
InChIKeyONPCXRABNCTYTJ-UHFFFAOYSA-N
MW617.74 g/mol
LogP6.58
Rot. Bonds10

About benzyl N-[1-[3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-oxo-3-pyridinyl]carbamate

benzyl N-[1-[3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-oxo-3-pyridinyl]carbamate (PubChem CID 67611941) has the molecular formula C31H38F3N3O5Si and a molecular weight of 617.74 g/mol. Its IUPAC name is benzyl N-[1-[3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-oxo-3-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-oxo-3-pyridinyl]carbamate
PubChem CID67611941
Molecular FormulaC31H38F3N3O5Si
Molecular Weight617.74 g/mol
Exact Mass617.25
IUPAC Namebenzyl N-[1-[3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-oxo-3-pyridinyl]carbamate
SMILESCC(=O)NC(Cc1ccccc1)C(O[Si](C)(C)C(C)(C)C)(n1cccc(NC(=O)OCc2ccccc2)c1=O)C(F)(F)F
InChIInChI=1S/C31H38F3N3O5Si/c1-22(38)35-26(20-23-14-9-7-10-15-23)30(31(32,33)34,42-43(5,6)29(2,3)4)37-19-13-18-25(27(37)39)36-28(40)41-21-24-16-11-8-12-17-24/h7-19,26H,20-21H2,1-6H3,(H,35,38)(H,36,40)
InChIKeyONPCXRABNCTYTJ-UHFFFAOYSA-N
XLogP6.58
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.74
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-oxo-3-pyridinyl]carbamate?
The IUPAC name of benzyl N-[1-[3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-oxo-3-pyridinyl]carbamate (CID 67611941) is benzyl N-[1-[3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-oxo-3-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[1-[3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-oxo-3-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[1-[3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-oxo-3-pyridinyl]carbamate is CC(=O)NC(Cc1ccccc1)C(O[Si](C)(C)C(C)(C)C)(n1cccc(NC(=O)OCc2ccccc2)c1=O)C(F)(F)F.
What is the InChIKey of benzyl N-[1-[3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-oxo-3-pyridinyl]carbamate?
The InChIKey is ONPCXRABNCTYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N3O5Si/c1-22(38)35-26(20-23-14-9-7-10-15-23)30(31(32,33)34,42-43(5,6)29(2,3)4)37-19-13-18-25(27(37)39)36-28(40)41-21-24-16-11-8-12-17-24/h7-19,26H,20-21H2,1-6H3,(H,35,38)(H,36,40).
What are the key properties of benzyl N-[1-[3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-oxo-3-pyridinyl]carbamate?
benzyl N-[1-[3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-oxo-3-pyridinyl]carbamate has a molecular weight of 617.74 g/mol, XLogP of 6.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-oxo-3-pyridinyl]carbamate is sourced from PubChem (CID 67611941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).