tert-butyl N-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]-2-(2-trimethylsilylethynyl)phenyl]carbamate

C29H36N2O4Si — CID 135012268

IUPACtert-butyl N-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]-2-(2-trimethylsilylethynyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1C#Cc1ccc(C#C[Si](C)(C)C)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H36N2O4Si/c1-28(2,3)34-26(32)30-24-13-11-10-12-22(24)16-14-21-15-17-23(18-19-36(7,8)9)25(20-21)31-27(33)35-29(4,5)6/h10-13,15,17,20H,1-9H3,(H,30,32)(H,31,33)
InChIKeyUSWOEDLBPRYYPL-UHFFFAOYSA-N
MW504.70 g/mol
LogP7.01
Rot. Bonds2

About tert-butyl N-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]-2-(2-trimethylsilylethynyl)phenyl]carbamate

tert-butyl N-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]-2-(2-trimethylsilylethynyl)phenyl]carbamate (PubChem CID 135012268) has the molecular formula C29H36N2O4Si and a molecular weight of 504.70 g/mol. Its IUPAC name is tert-butyl N-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]-2-(2-trimethylsilylethynyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]-2-(2-trimethylsilylethynyl)phenyl]carbamate
PubChem CID135012268
Molecular FormulaC29H36N2O4Si
Molecular Weight504.70 g/mol
Exact Mass504.24
IUPAC Nametert-butyl N-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]-2-(2-trimethylsilylethynyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1C#Cc1ccc(C#C[Si](C)(C)C)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H36N2O4Si/c1-28(2,3)34-26(32)30-24-13-11-10-12-22(24)16-14-21-15-17-23(18-19-36(7,8)9)25(20-21)31-27(33)35-29(4,5)6/h10-13,15,17,20H,1-9H3,(H,30,32)(H,31,33)
InChIKeyUSWOEDLBPRYYPL-UHFFFAOYSA-N
XLogP7.01
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-trimethylsilylethynyl)phenyl]urea
CID 11299239
tert-butyl N-[2,4-dimethyl-3-(2-trimethylsilylethynyl)phenyl]carbamate
CID 160683240
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate
CID 134943764
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylfuran-2-carboxylic acid
CID 16655147
tert-butyl N-(2-oxoazepin-3-yl)carbamate
CID 21224786
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]methyl 2,2-dimethylpropanoate
CID 70003843
tert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate
CID 70002215
tert-butyl N-[2-amino-5-(2-phenylethynylsulfanyl)phenyl]carbamate
CID 141034856
tert-butyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-phenylphosphanyl]phenyl]carbamate
CID 11179384

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]-2-(2-trimethylsilylethynyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]-2-(2-trimethylsilylethynyl)phenyl]carbamate (CID 135012268) is tert-butyl N-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]-2-(2-trimethylsilylethynyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]-2-(2-trimethylsilylethynyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]-2-(2-trimethylsilylethynyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1C#Cc1ccc(C#C[Si](C)(C)C)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]-2-(2-trimethylsilylethynyl)phenyl]carbamate?
The InChIKey is USWOEDLBPRYYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4Si/c1-28(2,3)34-26(32)30-24-13-11-10-12-22(24)16-14-21-15-17-23(18-19-36(7,8)9)25(20-21)31-27(33)35-29(4,5)6/h10-13,15,17,20H,1-9H3,(H,30,32)(H,31,33).
What are the key properties of tert-butyl N-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]-2-(2-trimethylsilylethynyl)phenyl]carbamate?
tert-butyl N-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]-2-(2-trimethylsilylethynyl)phenyl]carbamate has a molecular weight of 504.70 g/mol, XLogP of 7.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]-2-(2-trimethylsilylethynyl)phenyl]carbamate is sourced from PubChem (CID 135012268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).