[(2R,5S)-5-benzamido-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-oxohexyl] acetate

C28H27F2NO4 — CID 164978484

IUPAC[(2R,5S)-5-benzamido-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](CC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C28H27F2NO4/c1-19(32)35-18-22(15-20-7-11-24(29)12-8-20)17-27(33)26(16-21-9-13-25(30)14-10-21)31-28(34)23-5-3-2-4-6-23/h2-14,22,26H,15-18H2,1H3,(H,31,34)/t22-,26+/m1/s1
InChIKeyVLEYXKIMHIYRJS-GJZUVCINSA-N
MW479.52 g/mol
LogP4.69
Rot. Bonds11

About [(2R,5S)-5-benzamido-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-oxohexyl] acetate

[(2R,5S)-5-benzamido-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-oxohexyl] acetate (PubChem CID 164978484) has the molecular formula C28H27F2NO4 and a molecular weight of 479.52 g/mol. Its IUPAC name is [(2R,5S)-5-benzamido-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-oxohexyl] acetate.

Molecular Properties

Compound Name[(2R,5S)-5-benzamido-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-oxohexyl] acetate
PubChem CID164978484
Molecular FormulaC28H27F2NO4
Molecular Weight479.52 g/mol
Exact Mass479.19
IUPAC Name[(2R,5S)-5-benzamido-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](CC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C28H27F2NO4/c1-19(32)35-18-22(15-20-7-11-24(29)12-8-20)17-27(33)26(16-21-9-13-25(30)14-10-21)31-28(34)23-5-3-2-4-6-23/h2-14,22,26H,15-18H2,1H3,(H,31,34)/t22-,26+/m1/s1
InChIKeyVLEYXKIMHIYRJS-GJZUVCINSA-N
XLogP4.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R,5S)-5-benzamido-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-oxohexyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propyl] acetate
CID 156695003
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230
N-[(2S)-4-[4-(3,3-dimethylbutanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 167566049
(2R)-2-[[(2R)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]propanoate
CID 2282482
(2S)-2-[[(2R)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]propanoate
CID 2282480
N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 156695006
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
N-[1-[2-(4-fluorophenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55597798
methyl 5-benzamido-4-oxo-6-phenylhexanoate
CID 12854251
methyl 2-[(3-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531470

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-benzamido-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-oxohexyl] acetate?
The IUPAC name of [(2R,5S)-5-benzamido-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-oxohexyl] acetate (CID 164978484) is [(2R,5S)-5-benzamido-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-oxohexyl] acetate.
What is the SMILES notation for [(2R,5S)-5-benzamido-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-oxohexyl] acetate?
The canonical SMILES for [(2R,5S)-5-benzamido-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-oxohexyl] acetate is CC(=O)OC[C@@H](CC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccccc1)Cc1ccc(F)cc1.
What is the InChIKey of [(2R,5S)-5-benzamido-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-oxohexyl] acetate?
The InChIKey is VLEYXKIMHIYRJS-GJZUVCINSA-N. The full InChI is InChI=1S/C28H27F2NO4/c1-19(32)35-18-22(15-20-7-11-24(29)12-8-20)17-27(33)26(16-21-9-13-25(30)14-10-21)31-28(34)23-5-3-2-4-6-23/h2-14,22,26H,15-18H2,1H3,(H,31,34)/t22-,26+/m1/s1.
What are the key properties of [(2R,5S)-5-benzamido-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-oxohexyl] acetate?
[(2R,5S)-5-benzamido-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-oxohexyl] acetate has a molecular weight of 479.52 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-benzamido-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-oxohexyl] acetate is sourced from PubChem (CID 164978484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).