1-[tert-butyl(dimethyl)silyl]oxy-3-(2-butyl-3-tritylimidazol-4-yl)-N-tritylpropan-2-amine

C54H61N3OSi — CID 57132731

IUPAC1-[tert-butyl(dimethyl)silyl]oxy-3-(2-butyl-3-tritylimidazol-4-yl)-N-tritylpropan-2-amine
SMILESCCCCc1ncc(CC(CO[Si](C)(C)C(C)(C)C)NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H61N3OSi/c1-7-8-39-51-55-41-50(57(51)54(46-33-21-12-22-34-46,47-35-23-13-24-36-47)48-37-25-14-26-38-48)40-49(42-58-59(5,6)52(2,3)4)56-53(43-27-15-9-16-28-43,44-29-17-10-18-30-44)45-31-19-11-20-32-45/h9-38,41,49,56H,7-8,39-40,42H2,1-6H3
InChIKeyVGGFMEPNBSMXRJ-UHFFFAOYSA-N
MW796.19 g/mol
LogP12.58
Rot. Bonds17

About 1-[tert-butyl(dimethyl)silyl]oxy-3-(2-butyl-3-tritylimidazol-4-yl)-N-tritylpropan-2-amine

1-[tert-butyl(dimethyl)silyl]oxy-3-(2-butyl-3-tritylimidazol-4-yl)-N-tritylpropan-2-amine (PubChem CID 57132731) has the molecular formula C54H61N3OSi and a molecular weight of 796.19 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-3-(2-butyl-3-tritylimidazol-4-yl)-N-tritylpropan-2-amine.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]oxy-3-(2-butyl-3-tritylimidazol-4-yl)-N-tritylpropan-2-amine
PubChem CID57132731
Molecular FormulaC54H61N3OSi
Molecular Weight796.19 g/mol
Exact Mass795.46
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxy-3-(2-butyl-3-tritylimidazol-4-yl)-N-tritylpropan-2-amine
SMILESCCCCc1ncc(CC(CO[Si](C)(C)C(C)(C)C)NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H61N3OSi/c1-7-8-39-51-55-41-50(57(51)54(46-33-21-12-22-34-46,47-35-23-13-24-36-47)48-37-25-14-26-38-48)40-49(42-58-59(5,6)52(2,3)4)56-53(43-27-15-9-16-28-43,44-29-17-10-18-30-44)45-31-19-11-20-32-45/h9-38,41,49,56H,7-8,39-40,42H2,1-6H3
InChIKeyVGGFMEPNBSMXRJ-UHFFFAOYSA-N
XLogP12.58
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.19
LogP ≤ 512.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[tert-butyl(dimethyl)silyl]oxy-3-(2-butyl-3-tritylimidazol-4-yl)-N-tritylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[tert-butyl(dimethyl)silyl]oxy-N-tritylpropan-2-amine
CID 11686302
2-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]phenol
CID 139967661
tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]carbamic acid
CID 67434977
(E,2S,5R)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-N-tritylhex-3-en-2-amine
CID 24949039
ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate
CID 10769998
[1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]carbamic acid
CID 18672180
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
(2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid
CID 70941521
tert-butyl-dimethyl-[(2S)-2-methyl-3-phenoxypropoxy]silane
CID 141099859
(2S)-3-[butyl(methyl)amino]-2-(tritylamino)propan-1-ol
CID 125451380
2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethanamine
CID 11459395
methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate
CID 22400442

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-3-(2-butyl-3-tritylimidazol-4-yl)-N-tritylpropan-2-amine?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-3-(2-butyl-3-tritylimidazol-4-yl)-N-tritylpropan-2-amine (CID 57132731) is 1-[tert-butyl(dimethyl)silyl]oxy-3-(2-butyl-3-tritylimidazol-4-yl)-N-tritylpropan-2-amine.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-3-(2-butyl-3-tritylimidazol-4-yl)-N-tritylpropan-2-amine?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxy-3-(2-butyl-3-tritylimidazol-4-yl)-N-tritylpropan-2-amine is CCCCc1ncc(CC(CO[Si](C)(C)C(C)(C)C)NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxy-3-(2-butyl-3-tritylimidazol-4-yl)-N-tritylpropan-2-amine?
The InChIKey is VGGFMEPNBSMXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61N3OSi/c1-7-8-39-51-55-41-50(57(51)54(46-33-21-12-22-34-46,47-35-23-13-24-36-47)48-37-25-14-26-38-48)40-49(42-58-59(5,6)52(2,3)4)56-53(43-27-15-9-16-28-43,44-29-17-10-18-30-44)45-31-19-11-20-32-45/h9-38,41,49,56H,7-8,39-40,42H2,1-6H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-3-(2-butyl-3-tritylimidazol-4-yl)-N-tritylpropan-2-amine?
1-[tert-butyl(dimethyl)silyl]oxy-3-(2-butyl-3-tritylimidazol-4-yl)-N-tritylpropan-2-amine has a molecular weight of 796.19 g/mol, XLogP of 12.58, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]oxy-3-(2-butyl-3-tritylimidazol-4-yl)-N-tritylpropan-2-amine is sourced from PubChem (CID 57132731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).