tert-butyl N-[2-[[(E)-3-[4-[1-anilino-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]phenyl]prop-2-enoyl]amino]phenyl]carbamate

C36H47N3O5Si — CID 59238264

IUPACtert-butyl N-[2-[[(E)-3-[4-[1-anilino-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]phenyl]prop-2-enoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)/C=C/c1ccc(C(CCO[Si](C)(C)C(C)(C)C)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C36H47N3O5Si/c1-35(2,3)44-34(42)39-31-17-13-12-16-30(31)38-32(40)23-20-26-18-21-27(22-19-26)29(24-25-43-45(7,8)36(4,5)6)33(41)37-28-14-10-9-11-15-28/h9-23,29H,24-25H2,1-8H3,(H,37,41)(H,38,40)(H,39,42)/b23-20+
InChIKeyVBYAVFLTSOLJDB-BSYVCWPDSA-N
MW629.87 g/mol
LogP8.82
Rot. Bonds11

About tert-butyl N-[2-[[(E)-3-[4-[1-anilino-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]phenyl]prop-2-enoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[(E)-3-[4-[1-anilino-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]phenyl]prop-2-enoyl]amino]phenyl]carbamate (PubChem CID 59238264) has the molecular formula C36H47N3O5Si and a molecular weight of 629.87 g/mol. Its IUPAC name is tert-butyl N-[2-[[(E)-3-[4-[1-anilino-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]phenyl]prop-2-enoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(E)-3-[4-[1-anilino-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]phenyl]prop-2-enoyl]amino]phenyl]carbamate
PubChem CID59238264
Molecular FormulaC36H47N3O5Si
Molecular Weight629.87 g/mol
Exact Mass629.33
IUPAC Nametert-butyl N-[2-[[(E)-3-[4-[1-anilino-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]phenyl]prop-2-enoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)/C=C/c1ccc(C(CCO[Si](C)(C)C(C)(C)C)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C36H47N3O5Si/c1-35(2,3)44-34(42)39-31-17-13-12-16-30(31)38-32(40)23-20-26-18-21-27(22-19-26)29(24-25-43-45(7,8)36(4,5)6)33(41)37-28-14-10-9-11-15-28/h9-23,29H,24-25H2,1-8H3,(H,37,41)(H,38,40)(H,39,42)/b23-20+
InChIKeyVBYAVFLTSOLJDB-BSYVCWPDSA-N
XLogP8.82
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.87
LogP ≤ 58.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(E)-3-[4-[1-anilino-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]phenyl]prop-2-enoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(E)-3-[4-[1-anilino-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]phenyl]prop-2-enoyl]amino]phenyl]carbamate (CID 59238264) is tert-butyl N-[2-[[(E)-3-[4-[1-anilino-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]phenyl]prop-2-enoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(E)-3-[4-[1-anilino-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]phenyl]prop-2-enoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(E)-3-[4-[1-anilino-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]phenyl]prop-2-enoyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)/C=C/c1ccc(C(CCO[Si](C)(C)C(C)(C)C)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[2-[[(E)-3-[4-[1-anilino-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]phenyl]prop-2-enoyl]amino]phenyl]carbamate?
The InChIKey is VBYAVFLTSOLJDB-BSYVCWPDSA-N. The full InChI is InChI=1S/C36H47N3O5Si/c1-35(2,3)44-34(42)39-31-17-13-12-16-30(31)38-32(40)23-20-26-18-21-27(22-19-26)29(24-25-43-45(7,8)36(4,5)6)33(41)37-28-14-10-9-11-15-28/h9-23,29H,24-25H2,1-8H3,(H,37,41)(H,38,40)(H,39,42)/b23-20+.
What are the key properties of tert-butyl N-[2-[[(E)-3-[4-[1-anilino-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]phenyl]prop-2-enoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[(E)-3-[4-[1-anilino-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]phenyl]prop-2-enoyl]amino]phenyl]carbamate has a molecular weight of 629.87 g/mol, XLogP of 8.82, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(E)-3-[4-[1-anilino-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]phenyl]prop-2-enoyl]amino]phenyl]carbamate is sourced from PubChem (CID 59238264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).