[3-[[1-[5-[4-[4-[2-(2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-3-yl]methyl propanoate

C40H51N5O4 — CID 126560606

IUPAC[3-[[1-[5-[4-[4-[2-(2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-3-yl]methyl propanoate
SMILESCCC(=O)OCC1(C(=O)NC(c2ncc(-c3ccc(-c4ccc(-c5cnc(CC(C)(C)C)[nH]5)cc4)cc3)[nH]2)C(C)(C)C)OC2CCC1CC2
InChIInChI=1S/C40H51N5O4/c1-8-34(46)48-24-40(29-17-19-30(49-40)20-18-29)37(47)45-35(39(5,6)7)36-42-23-32(44-36)28-15-11-26(12-16-28)25-9-13-27(14-10-25)31-22-41-33(43-31)21-38(2,3)4/h9-16,22-23,29-30,35H,8,17-21,24H2,1-7H3,(H,41,43)(H,42,44)(H,45,47)
InChIKeyITYNRWUXVCZSJG-UHFFFAOYSA-N
MW665.88 g/mol
LogP8.21
Rot. Bonds10

About [3-[[1-[5-[4-[4-[2-(2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-3-yl]methyl propanoate

[3-[[1-[5-[4-[4-[2-(2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-3-yl]methyl propanoate (PubChem CID 126560606) has the molecular formula C40H51N5O4 and a molecular weight of 665.88 g/mol. Its IUPAC name is [3-[[1-[5-[4-[4-[2-(2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-3-yl]methyl propanoate.

Molecular Properties

Compound Name[3-[[1-[5-[4-[4-[2-(2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-3-yl]methyl propanoate
PubChem CID126560606
Molecular FormulaC40H51N5O4
Molecular Weight665.88 g/mol
Exact Mass665.39
IUPAC Name[3-[[1-[5-[4-[4-[2-(2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-3-yl]methyl propanoate
SMILESCCC(=O)OCC1(C(=O)NC(c2ncc(-c3ccc(-c4ccc(-c5cnc(CC(C)(C)C)[nH]5)cc4)cc3)[nH]2)C(C)(C)C)OC2CCC1CC2
InChIInChI=1S/C40H51N5O4/c1-8-34(46)48-24-40(29-17-19-30(49-40)20-18-29)37(47)45-35(39(5,6)7)36-42-23-32(44-36)28-15-11-26(12-16-28)25-9-13-27(14-10-25)31-22-41-33(43-31)21-38(2,3)4/h9-16,22-23,29-30,35H,8,17-21,24H2,1-7H3,(H,41,43)(H,42,44)(H,45,47)
InChIKeyITYNRWUXVCZSJG-UHFFFAOYSA-N
XLogP8.21
TPSA121.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.88
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [3-[[1-[5-[4-[4-[2-(2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-3-yl]methyl propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[1-[5-[4-[4-[2-(2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-3-yl]methyl propanoate?
The IUPAC name of [3-[[1-[5-[4-[4-[2-(2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-3-yl]methyl propanoate (CID 126560606) is [3-[[1-[5-[4-[4-[2-(2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-3-yl]methyl propanoate.
What is the SMILES notation for [3-[[1-[5-[4-[4-[2-(2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-3-yl]methyl propanoate?
The canonical SMILES for [3-[[1-[5-[4-[4-[2-(2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-3-yl]methyl propanoate is CCC(=O)OCC1(C(=O)NC(c2ncc(-c3ccc(-c4ccc(-c5cnc(CC(C)(C)C)[nH]5)cc4)cc3)[nH]2)C(C)(C)C)OC2CCC1CC2.
What is the InChIKey of [3-[[1-[5-[4-[4-[2-(2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-3-yl]methyl propanoate?
The InChIKey is ITYNRWUXVCZSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N5O4/c1-8-34(46)48-24-40(29-17-19-30(49-40)20-18-29)37(47)45-35(39(5,6)7)36-42-23-32(44-36)28-15-11-26(12-16-28)25-9-13-27(14-10-25)31-22-41-33(43-31)21-38(2,3)4/h9-16,22-23,29-30,35H,8,17-21,24H2,1-7H3,(H,41,43)(H,42,44)(H,45,47).
What are the key properties of [3-[[1-[5-[4-[4-[2-(2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-3-yl]methyl propanoate?
[3-[[1-[5-[4-[4-[2-(2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-3-yl]methyl propanoate has a molecular weight of 665.88 g/mol, XLogP of 8.21, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-[5-[4-[4-[2-(2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-3-yl]methyl propanoate is sourced from PubChem (CID 126560606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).