N-[4-[5-[3-[2-[4-(3,3-dimethylbutanoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]phenyl]-3,3-dimethylbutanamide

C36H40N6O2 — CID 144664678

IUPACN-[4-[5-[3-[2-[4-(3,3-dimethylbutanoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(-c2ncc(-c3cccc(-c4cnc(-c5ccc(NC(=O)CC(C)(C)C)cc5)[nH]4)c3)[nH]2)cc1
InChIInChI=1S/C36H40N6O2/c1-35(2,3)19-31(43)39-27-14-10-23(11-15-27)33-37-21-29(41-33)25-8-7-9-26(18-25)30-22-38-34(42-30)24-12-16-28(17-13-24)40-32(44)20-36(4,5)6/h7-18,21-22H,19-20H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)(H,40,44)
InChIKeyJHDOHLZFRVKKEG-UHFFFAOYSA-N
MW588.76 g/mol
LogP8.55
Rot. Bonds8

About N-[4-[5-[3-[2-[4-(3,3-dimethylbutanoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]phenyl]-3,3-dimethylbutanamide

N-[4-[5-[3-[2-[4-(3,3-dimethylbutanoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]phenyl]-3,3-dimethylbutanamide (PubChem CID 144664678) has the molecular formula C36H40N6O2 and a molecular weight of 588.76 g/mol. Its IUPAC name is N-[4-[5-[3-[2-[4-(3,3-dimethylbutanoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-[5-[3-[2-[4-(3,3-dimethylbutanoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]phenyl]-3,3-dimethylbutanamide
PubChem CID144664678
Molecular FormulaC36H40N6O2
Molecular Weight588.76 g/mol
Exact Mass588.32
IUPAC NameN-[4-[5-[3-[2-[4-(3,3-dimethylbutanoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(-c2ncc(-c3cccc(-c4cnc(-c5ccc(NC(=O)CC(C)(C)C)cc5)[nH]4)c3)[nH]2)cc1
InChIInChI=1S/C36H40N6O2/c1-35(2,3)19-31(43)39-27-14-10-23(11-15-27)33-37-21-29(41-33)25-8-7-9-26(18-25)30-22-38-34(42-30)24-12-16-28(17-13-24)40-32(44)20-36(4,5)6/h7-18,21-22H,19-20H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)(H,40,44)
InChIKeyJHDOHLZFRVKKEG-UHFFFAOYSA-N
XLogP8.55
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.76
LogP ≤ 58.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[3-[2-[4-(3,3-dimethylbutanoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-[5-[3-[2-[4-(3,3-dimethylbutanoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]phenyl]-3,3-dimethylbutanamide (CID 144664678) is N-[4-[5-[3-[2-[4-(3,3-dimethylbutanoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-[5-[3-[2-[4-(3,3-dimethylbutanoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-[5-[3-[2-[4-(3,3-dimethylbutanoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]phenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(-c2ncc(-c3cccc(-c4cnc(-c5ccc(NC(=O)CC(C)(C)C)cc5)[nH]4)c3)[nH]2)cc1.
What is the InChIKey of N-[4-[5-[3-[2-[4-(3,3-dimethylbutanoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]phenyl]-3,3-dimethylbutanamide?
The InChIKey is JHDOHLZFRVKKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O2/c1-35(2,3)19-31(43)39-27-14-10-23(11-15-27)33-37-21-29(41-33)25-8-7-9-26(18-25)30-22-38-34(42-30)24-12-16-28(17-13-24)40-32(44)20-36(4,5)6/h7-18,21-22H,19-20H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)(H,40,44).
What are the key properties of N-[4-[5-[3-[2-[4-(3,3-dimethylbutanoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]phenyl]-3,3-dimethylbutanamide?
N-[4-[5-[3-[2-[4-(3,3-dimethylbutanoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]phenyl]-3,3-dimethylbutanamide has a molecular weight of 588.76 g/mol, XLogP of 8.55, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[3-[2-[4-(3,3-dimethylbutanoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 144664678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).