(5R)-N'-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide

C26H35FN2O5 — CID 173120771

IUPAC(5R)-N'-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide
SMILESCOc1ccc(CNC(=O)[C@H](CCC(C)(F)C(N)=O)C[C@@H](O)CCc2ccccc2)cc1OC
InChIInChI=1S/C26H35FN2O5/c1-26(27,25(28)32)14-13-20(16-21(30)11-9-18-7-5-4-6-8-18)24(31)29-17-19-10-12-22(33-2)23(15-19)34-3/h4-8,10,12,15,20-21,30H,9,11,13-14,16-17H2,1-3H3,(H2,28,32)(H,29,31)/t20-,21+,26?/m1/s1
InChIKeyYLQUMKJXZLXKOL-CFNLWSCMSA-N
MW474.57 g/mol
LogP3.31
Rot. Bonds14

About (5R)-N'-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide

(5R)-N'-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide (PubChem CID 173120771) has the molecular formula C26H35FN2O5 and a molecular weight of 474.57 g/mol. Its IUPAC name is (5R)-N'-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide.

Molecular Properties

Compound Name(5R)-N'-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide
PubChem CID173120771
Molecular FormulaC26H35FN2O5
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name(5R)-N'-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide
SMILESCOc1ccc(CNC(=O)[C@H](CCC(C)(F)C(N)=O)C[C@@H](O)CCc2ccccc2)cc1OC
InChIInChI=1S/C26H35FN2O5/c1-26(27,25(28)32)14-13-20(16-21(30)11-9-18-7-5-4-6-8-18)24(31)29-17-19-10-12-22(33-2)23(15-19)34-3/h4-8,10,12,15,20-21,30H,9,11,13-14,16-17H2,1-3H3,(H2,28,32)(H,29,31)/t20-,21+,26?/m1/s1
InChIKeyYLQUMKJXZLXKOL-CFNLWSCMSA-N
XLogP3.31
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R)-N'-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide with MolForge

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Related Compounds

(5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(2-thiophen-2-ylethyl)hexanediamide
CID 21345602
2-fluoro-5-[2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butyl]-2-methylhexanediamide
CID 22452343
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
(5R)-2-hydroxy-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide
CID 21345551
2-amino-N-[(3,4-dimethoxyphenyl)methyl]-4-methoxybutanamide
CID 62473722
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbutanamide
CID 80542148
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 55420565
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 9275269
3-(2-aminophenyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide;hydrochloride
CID 120607855
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954507
2-amino-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]pentanamide
CID 119271942

Frequently Asked Questions

What is the IUPAC name of (5R)-N'-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide?
The IUPAC name of (5R)-N'-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide (CID 173120771) is (5R)-N'-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide.
What is the SMILES notation for (5R)-N'-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide?
The canonical SMILES for (5R)-N'-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide is COc1ccc(CNC(=O)[C@H](CCC(C)(F)C(N)=O)C[C@@H](O)CCc2ccccc2)cc1OC.
What is the InChIKey of (5R)-N'-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide?
The InChIKey is YLQUMKJXZLXKOL-CFNLWSCMSA-N. The full InChI is InChI=1S/C26H35FN2O5/c1-26(27,25(28)32)14-13-20(16-21(30)11-9-18-7-5-4-6-8-18)24(31)29-17-19-10-12-22(33-2)23(15-19)34-3/h4-8,10,12,15,20-21,30H,9,11,13-14,16-17H2,1-3H3,(H2,28,32)(H,29,31)/t20-,21+,26?/m1/s1.
What are the key properties of (5R)-N'-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide?
(5R)-N'-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide has a molecular weight of 474.57 g/mol, XLogP of 3.31, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N'-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide is sourced from PubChem (CID 173120771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).