tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate

C37H47N3O4Si — CID 70902351

IUPACtert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate
SMILESCC(=O)c1nc(-c2ccc(C[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)NC(=O)OC(C)(C)C)cc2)cn1C
InChIInChI=1S/C37H47N3O4Si/c1-27(41)34-39-33(26-40(34)8)29-21-19-28(20-22-29)25-30(38-35(42)44-36(2,3)4)23-24-43-45(37(5,6)7,31-15-11-9-12-16-31)32-17-13-10-14-18-32/h9-22,26,30H,23-25H2,1-8H3,(H,38,42)/t30-/m0/s1
InChIKeyFQCJDNINMUNTGC-PMERELPUSA-N
MW625.89 g/mol
LogP6.69
Rot. Bonds11

About tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate (PubChem CID 70902351) has the molecular formula C37H47N3O4Si and a molecular weight of 625.89 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate
PubChem CID70902351
Molecular FormulaC37H47N3O4Si
Molecular Weight625.89 g/mol
Exact Mass625.33
IUPAC Nametert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate
SMILESCC(=O)c1nc(-c2ccc(C[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)NC(=O)OC(C)(C)C)cc2)cn1C
InChIInChI=1S/C37H47N3O4Si/c1-27(41)34-39-33(26-40(34)8)29-21-19-28(20-22-29)25-30(38-35(42)44-36(2,3)4)23-24-43-45(37(5,6)7,31-15-11-9-12-16-31)32-17-13-10-14-18-32/h9-22,26,30H,23-25H2,1-8H3,(H,38,42)/t30-/m0/s1
InChIKeyFQCJDNINMUNTGC-PMERELPUSA-N
XLogP6.69
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.89
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[(2S)-2-amino-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethanone;tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamate;methane;hydrochloride
CID 159063298
tert-butyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-fluorobutan-2-yl]carbamate
CID 172759932
(4R)-5-[4-[2-[methoxy(methyl)carbamoyl]-1-methylimidazol-4-yl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87495867
(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]butan-2-ol
CID 58970284
tert-butyl N-[(3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphoryl-2-oxopentan-3-yl]carbamate
CID 101226017
tert-butyl N-[(1S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1R,2R)-2-hydroxycyclopentyl]propyl]carbamate
CID 157218983
9-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 138985529
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
tert-butyl N-[5-oxo-1-(4-phenylphenyl)-5-pyrrolidin-1-ylpentan-2-yl]carbamate
CID 126641830
tert-butyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-oxopropan-2-yl]carbamate
CID 23240415

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate (CID 70902351) is tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate is CC(=O)c1nc(-c2ccc(C[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)NC(=O)OC(C)(C)C)cc2)cn1C.
What is the InChIKey of tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate?
The InChIKey is FQCJDNINMUNTGC-PMERELPUSA-N. The full InChI is InChI=1S/C37H47N3O4Si/c1-27(41)34-39-33(26-40(34)8)29-21-19-28(20-22-29)25-30(38-35(42)44-36(2,3)4)23-24-43-45(37(5,6)7,31-15-11-9-12-16-31)32-17-13-10-14-18-32/h9-22,26,30H,23-25H2,1-8H3,(H,38,42)/t30-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate has a molecular weight of 625.89 g/mol, XLogP of 6.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate is sourced from PubChem (CID 70902351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).