1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(4-cyanophenyl)phenoxy]pentan-3-yl]imidazole-4-carboxamide

C28H36N4O3Si — CID 10141994

IUPAC1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(4-cyanophenyl)phenoxy]pentan-3-yl]imidazole-4-carboxamide
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCOc1cccc(-c2ccc(C#N)cc2)c1)n1cnc(C(N)=O)c1
InChIInChI=1S/C28H36N4O3Si/c1-20(35-36(5,6)28(2,3)4)26(32-18-25(27(30)33)31-19-32)14-15-34-24-9-7-8-23(16-24)22-12-10-21(17-29)11-13-22/h7-13,16,18-20,26H,14-15H2,1-6H3,(H2,30,33)/t20-,26+/m0/s1
InChIKeyLKIOKPKNSYLVFY-RXFWQSSRSA-N
MW504.71 g/mol
LogP5.94
Rot. Bonds10

About 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(4-cyanophenyl)phenoxy]pentan-3-yl]imidazole-4-carboxamide

1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(4-cyanophenyl)phenoxy]pentan-3-yl]imidazole-4-carboxamide (PubChem CID 10141994) has the molecular formula C28H36N4O3Si and a molecular weight of 504.71 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(4-cyanophenyl)phenoxy]pentan-3-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(4-cyanophenyl)phenoxy]pentan-3-yl]imidazole-4-carboxamide
PubChem CID10141994
Molecular FormulaC28H36N4O3Si
Molecular Weight504.71 g/mol
Exact Mass504.26
IUPAC Name1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(4-cyanophenyl)phenoxy]pentan-3-yl]imidazole-4-carboxamide
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCOc1cccc(-c2ccc(C#N)cc2)c1)n1cnc(C(N)=O)c1
InChIInChI=1S/C28H36N4O3Si/c1-20(35-36(5,6)28(2,3)4)26(32-18-25(27(30)33)31-19-32)14-15-34-24-9-7-8-23(16-24)22-12-10-21(17-29)11-13-22/h7-13,16,18-20,26H,14-15H2,1-6H3,(H2,30,33)/t20-,26+/m0/s1
InChIKeyLKIOKPKNSYLVFY-RXFWQSSRSA-N
XLogP5.94
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 55.94
H-Bond Donors ≤ 51
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 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(4-cyanophenyl)phenoxy]pentan-3-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(4-cyanophenyl)phenoxy]pentan-3-yl]imidazole-4-carboxamide (CID 10141994) is 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(4-cyanophenyl)phenoxy]pentan-3-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(4-cyanophenyl)phenoxy]pentan-3-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(4-cyanophenyl)phenoxy]pentan-3-yl]imidazole-4-carboxamide is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCOc1cccc(-c2ccc(C#N)cc2)c1)n1cnc(C(N)=O)c1.
What is the InChIKey of 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(4-cyanophenyl)phenoxy]pentan-3-yl]imidazole-4-carboxamide?
The InChIKey is LKIOKPKNSYLVFY-RXFWQSSRSA-N. The full InChI is InChI=1S/C28H36N4O3Si/c1-20(35-36(5,6)28(2,3)4)26(32-18-25(27(30)33)31-19-32)14-15-34-24-9-7-8-23(16-24)22-12-10-21(17-29)11-13-22/h7-13,16,18-20,26H,14-15H2,1-6H3,(H2,30,33)/t20-,26+/m0/s1.
What are the key properties of 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(4-cyanophenyl)phenoxy]pentan-3-yl]imidazole-4-carboxamide?
1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(4-cyanophenyl)phenoxy]pentan-3-yl]imidazole-4-carboxamide has a molecular weight of 504.71 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(4-cyanophenyl)phenoxy]pentan-3-yl]imidazole-4-carboxamide is sourced from PubChem (CID 10141994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).