tert-butyl (3S)-3-[[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]methyl]-4,4-diphenylbutanoate

C36H36N2O5 — CID 162089490

IUPACtert-butyl (3S)-3-[[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]methyl]-4,4-diphenylbutanoate
SMILESCC(C)(C)OC(=O)C[C@H](Cn1ccnc1-c1occc(=O)c1OCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H36N2O5/c1-36(2,3)43-31(40)23-29(32(27-15-9-5-10-16-27)28-17-11-6-12-18-28)24-38-21-20-37-35(38)34-33(30(39)19-22-41-34)42-25-26-13-7-4-8-14-26/h4-22,29,32H,23-25H2,1-3H3/t29-/m1/s1
InChIKeyZDKIFZWWUFMKGU-GDLZYMKVSA-N
MW576.69 g/mol
LogP7.26
Rot. Bonds11

About tert-butyl (3S)-3-[[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]methyl]-4,4-diphenylbutanoate

tert-butyl (3S)-3-[[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]methyl]-4,4-diphenylbutanoate (PubChem CID 162089490) has the molecular formula C36H36N2O5 and a molecular weight of 576.69 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]methyl]-4,4-diphenylbutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]methyl]-4,4-diphenylbutanoate
PubChem CID162089490
Molecular FormulaC36H36N2O5
Molecular Weight576.69 g/mol
Exact Mass576.26
IUPAC Nametert-butyl (3S)-3-[[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]methyl]-4,4-diphenylbutanoate
SMILESCC(C)(C)OC(=O)C[C@H](Cn1ccnc1-c1occc(=O)c1OCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H36N2O5/c1-36(2,3)43-31(40)23-29(32(27-15-9-5-10-16-27)28-17-11-6-12-18-28)24-38-21-20-37-35(38)34-33(30(39)19-22-41-34)42-25-26-13-7-4-8-14-26/h4-22,29,32H,23-25H2,1-3H3/t29-/m1/s1
InChIKeyZDKIFZWWUFMKGU-GDLZYMKVSA-N
XLogP7.26
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-[[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]methyl]-4,4-diphenylbutanoate with MolForge

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Related Compounds

2-[1-[(2S)-2-amino-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one
CID 130406659
tert-butyl N-[3-[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylprop-1-en-2-yl]carbamate
CID 175131636
[(2S)-3-[5-iodo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] N-tert-butylcarbamate
CID 175128627
[3-[5-bromo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl]carbamic acid
CID 130406747
2-methyl-3-phenylmethoxypyran-4-one
CID 1490119
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[[4-(4-oxo-3-phenylmethoxypyran-2-yl)-1,3-thiazol-5-yl]methyl]carbamate
CID 130406549
tert-butyl 3-amino-3-(5-phenylmethoxy-3-pyridinyl)propanoate
CID 78058335
1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one
CID 170560126
(8S)-8-benzhydryl-13-hydroxy-5-(trifluoromethyl)-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one;copper;2-[5-iodo-1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]-5-(trifluoromethyl)imidazol-2-yl]-3-phenylmethoxypyran-4-one;1,10-phenanthroline-1,10-diide;trifluoromethane
CID 158840401
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865
tert-butyl 2-(8-phenylmethoxyimidazo[1,2-a]pyridin-5-yl)acetate
CID 155587102
tert-butyl N-[(1S)-2-methyl-1-[1-(phenylmethoxymethyl)imidazol-2-yl]propyl]carbamate
CID 57222911

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]methyl]-4,4-diphenylbutanoate?
The IUPAC name of tert-butyl (3S)-3-[[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]methyl]-4,4-diphenylbutanoate (CID 162089490) is tert-butyl (3S)-3-[[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]methyl]-4,4-diphenylbutanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]methyl]-4,4-diphenylbutanoate?
The canonical SMILES for tert-butyl (3S)-3-[[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]methyl]-4,4-diphenylbutanoate is CC(C)(C)OC(=O)C[C@H](Cn1ccnc1-c1occc(=O)c1OCc1ccccc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-[[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]methyl]-4,4-diphenylbutanoate?
The InChIKey is ZDKIFZWWUFMKGU-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H36N2O5/c1-36(2,3)43-31(40)23-29(32(27-15-9-5-10-16-27)28-17-11-6-12-18-28)24-38-21-20-37-35(38)34-33(30(39)19-22-41-34)42-25-26-13-7-4-8-14-26/h4-22,29,32H,23-25H2,1-3H3/t29-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]methyl]-4,4-diphenylbutanoate?
tert-butyl (3S)-3-[[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]methyl]-4,4-diphenylbutanoate has a molecular weight of 576.69 g/mol, XLogP of 7.26, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]methyl]-4,4-diphenylbutanoate is sourced from PubChem (CID 162089490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).