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

C27H37N3O3Si — CID 10116657

IUPAC1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-phenylphenoxy)pentan-3-yl]imidazole-4-carboxamide
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCOc1cccc(-c2ccccc2)c1)n1cnc(C(N)=O)c1
InChIInChI=1S/C27H37N3O3Si/c1-20(33-34(5,6)27(2,3)4)25(30-18-24(26(28)31)29-19-30)15-16-32-23-14-10-13-22(17-23)21-11-8-7-9-12-21/h7-14,17-20,25H,15-16H2,1-6H3,(H2,28,31)/t20-,25+/m0/s1
InChIKeyRFUIOFIAGRDKLE-NBGIEHNGSA-N
MW479.70 g/mol
LogP6.07
Rot. Bonds10

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

1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-phenylphenoxy)pentan-3-yl]imidazole-4-carboxamide (PubChem CID 10116657) has the molecular formula C27H37N3O3Si and a molecular weight of 479.70 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-phenylphenoxy)pentan-3-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-phenylphenoxy)pentan-3-yl]imidazole-4-carboxamide
PubChem CID10116657
Molecular FormulaC27H37N3O3Si
Molecular Weight479.70 g/mol
Exact Mass479.26
IUPAC Name1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-phenylphenoxy)pentan-3-yl]imidazole-4-carboxamide
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCOc1cccc(-c2ccccc2)c1)n1cnc(C(N)=O)c1
InChIInChI=1S/C27H37N3O3Si/c1-20(33-34(5,6)27(2,3)4)25(30-18-24(26(28)31)29-19-30)15-16-32-23-14-10-13-22(17-23)21-11-8-7-9-12-21/h7-14,17-20,25H,15-16H2,1-6H3,(H2,28,31)/t20-,25+/m0/s1
InChIKeyRFUIOFIAGRDKLE-NBGIEHNGSA-N
XLogP6.07
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.70
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-phenylphenoxy)pentan-3-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-phenylphenoxy)pentan-3-yl]imidazole-4-carboxamide (CID 10116657) is 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-phenylphenoxy)pentan-3-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-phenylphenoxy)pentan-3-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-phenylphenoxy)pentan-3-yl]imidazole-4-carboxamide is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCOc1cccc(-c2ccccc2)c1)n1cnc(C(N)=O)c1.
What is the InChIKey of 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-phenylphenoxy)pentan-3-yl]imidazole-4-carboxamide?
The InChIKey is RFUIOFIAGRDKLE-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H37N3O3Si/c1-20(33-34(5,6)27(2,3)4)25(30-18-24(26(28)31)29-19-30)15-16-32-23-14-10-13-22(17-23)21-11-8-7-9-12-21/h7-14,17-20,25H,15-16H2,1-6H3,(H2,28,31)/t20-,25+/m0/s1.
What are the key properties of 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-phenylphenoxy)pentan-3-yl]imidazole-4-carboxamide?
1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-phenylphenoxy)pentan-3-yl]imidazole-4-carboxamide has a molecular weight of 479.70 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-phenylphenoxy)pentan-3-yl]imidazole-4-carboxamide is sourced from PubChem (CID 10116657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).