(7S)-5-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-7-(hydroxymethyl)-1-azabicyclo[3.2.0]heptan-4-one

C28H33N3O2 — CID 66890430

IUPAC(7S)-5-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-7-(hydroxymethyl)-1-azabicyclo[3.2.0]heptan-4-one
SMILESCC(C)(C)[C@@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)C12C[C@@H](CO)N1CCC2=O
InChIInChI=1S/C28H33N3O2/c1-27(2,3)25(28-16-22(19-32)31(28)15-14-24(28)33)26-29-23(21-12-8-5-9-13-21)18-30(26)17-20-10-6-4-7-11-20/h4-13,18,22,25,32H,14-17,19H2,1-3H3/t22-,25+,28?/m0/s1
InChIKeyZGHKJVSLMBNKNS-LZOBGLDGSA-N
MW443.59 g/mol
LogP4.51
Rot. Bonds6

About (7S)-5-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-7-(hydroxymethyl)-1-azabicyclo[3.2.0]heptan-4-one

(7S)-5-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-7-(hydroxymethyl)-1-azabicyclo[3.2.0]heptan-4-one (PubChem CID 66890430) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (7S)-5-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-7-(hydroxymethyl)-1-azabicyclo[3.2.0]heptan-4-one.

Molecular Properties

Compound Name(7S)-5-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-7-(hydroxymethyl)-1-azabicyclo[3.2.0]heptan-4-one
PubChem CID66890430
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name(7S)-5-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-7-(hydroxymethyl)-1-azabicyclo[3.2.0]heptan-4-one
SMILESCC(C)(C)[C@@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)C12C[C@@H](CO)N1CCC2=O
InChIInChI=1S/C28H33N3O2/c1-27(2,3)25(28-16-22(19-32)31(28)15-14-24(28)33)26-29-23(21-12-8-5-9-13-21)18-30(26)17-20-10-6-4-7-11-20/h4-13,18,22,25,32H,14-17,19H2,1-3H3/t22-,25+,28?/m0/s1
InChIKeyZGHKJVSLMBNKNS-LZOBGLDGSA-N
XLogP4.51
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S)-5-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-7-(hydroxymethyl)-1-azabicyclo[3.2.0]heptan-4-one with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid
CID 163983172
N-(3-aminopropyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide
CID 73232700
1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3,3-dimethylurea
CID 73232875
(3R)-N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-hydroxypyrrolidine-1-carboxamide
CID 67403301
2-[2-[3-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-2-oxo-1,3-oxazolidin-5-yl]ethyl]isoindole-1,3-dione
CID 59518877
1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-(2-hydroxyethyl)-3-methylurea
CID 73232412
(4-methylsulfonylpiperazin-1-yl) N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]carbamate
CID 67403529
N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-4-butylsulfonylpiperazine-1-carboxamide;methane
CID 160954294
2-[3-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-hydroxypropyl]isoindole-1,3-dione
CID 59518860
4-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methylmorpholin-3-one
CID 90724910
4-[1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]-2-(methylaminomethyl)-1,4-diazepan-5-one
CID 143722765
N-(3-amino-2-hydroxypropyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide
CID 76615921

Frequently Asked Questions

What is the IUPAC name of (7S)-5-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-7-(hydroxymethyl)-1-azabicyclo[3.2.0]heptan-4-one?
The IUPAC name of (7S)-5-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-7-(hydroxymethyl)-1-azabicyclo[3.2.0]heptan-4-one (CID 66890430) is (7S)-5-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-7-(hydroxymethyl)-1-azabicyclo[3.2.0]heptan-4-one.
What is the SMILES notation for (7S)-5-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-7-(hydroxymethyl)-1-azabicyclo[3.2.0]heptan-4-one?
The canonical SMILES for (7S)-5-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-7-(hydroxymethyl)-1-azabicyclo[3.2.0]heptan-4-one is CC(C)(C)[C@@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)C12C[C@@H](CO)N1CCC2=O.
What is the InChIKey of (7S)-5-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-7-(hydroxymethyl)-1-azabicyclo[3.2.0]heptan-4-one?
The InChIKey is ZGHKJVSLMBNKNS-LZOBGLDGSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-27(2,3)25(28-16-22(19-32)31(28)15-14-24(28)33)26-29-23(21-12-8-5-9-13-21)18-30(26)17-20-10-6-4-7-11-20/h4-13,18,22,25,32H,14-17,19H2,1-3H3/t22-,25+,28?/m0/s1.
What are the key properties of (7S)-5-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-7-(hydroxymethyl)-1-azabicyclo[3.2.0]heptan-4-one?
(7S)-5-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-7-(hydroxymethyl)-1-azabicyclo[3.2.0]heptan-4-one has a molecular weight of 443.59 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-7-(hydroxymethyl)-1-azabicyclo[3.2.0]heptan-4-one is sourced from PubChem (CID 66890430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).