(2R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide;(4R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;molecular hydrogen

C37H52F4N2O8 — CID 163438030

IUPAC(2R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide;(4R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;molecular hydrogen
SMILESC[C@@H](CNC(=O)[C@@H]1OC(C)(C)OCC1(C)C)CC(=O)c1ccc(F)c(F)c1.C[C@@H](CNC(=O)[C@H](O)C(C)(C)CO)CC(=O)c1ccc(F)c(F)c1.[H][H]
InChIInChI=1S/C20H27F2NO4.C17H23F2NO4.H2/c1-12(8-16(24)13-6-7-14(21)15(22)9-13)10-23-18(25)17-19(2,3)11-26-20(4,5)27-17;1-10(8-20-16(24)15(23)17(2,3)9-21)6-14(22)11-4-5-12(18)13(19)7-11;/h6-7,9,12,17H,8,10-11H2,1-5H3,(H,23,25);4-5,7,10,15,21,23H,6,8-9H2,1-3H3,(H,20,24);1H/t12-,17+;10-,15+;/m11./s1
InChIKeyAWEFFYOCUNIZET-PJMLTXQTSA-N
MW728.82 g/mol
LogP5.38
Rot. Bonds14

About (2R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide;(4R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;molecular hydrogen

(2R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide;(4R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;molecular hydrogen (PubChem CID 163438030) has the molecular formula C37H52F4N2O8 and a molecular weight of 728.82 g/mol. Its IUPAC name is (2R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide;(4R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name(2R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide;(4R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;molecular hydrogen
PubChem CID163438030
Molecular FormulaC37H52F4N2O8
Molecular Weight728.82 g/mol
Exact Mass728.37
IUPAC Name(2R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide;(4R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;molecular hydrogen
SMILESC[C@@H](CNC(=O)[C@@H]1OC(C)(C)OCC1(C)C)CC(=O)c1ccc(F)c(F)c1.C[C@@H](CNC(=O)[C@H](O)C(C)(C)CO)CC(=O)c1ccc(F)c(F)c1.[H][H]
InChIInChI=1S/C20H27F2NO4.C17H23F2NO4.H2/c1-12(8-16(24)13-6-7-14(21)15(22)9-13)10-23-18(25)17-19(2,3)11-26-20(4,5)27-17;1-10(8-20-16(24)15(23)17(2,3)9-21)6-14(22)11-4-5-12(18)13(19)7-11;/h6-7,9,12,17H,8,10-11H2,1-5H3,(H,23,25);4-5,7,10,15,21,23H,6,8-9H2,1-3H3,(H,20,24);1H/t12-,17+;10-,15+;/m11./s1
InChIKeyAWEFFYOCUNIZET-PJMLTXQTSA-N
XLogP5.38
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.82
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide;(4R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;molecular hydrogen with MolForge

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Related Compounds

(4R)-N-[(2S)-2-aminopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane;(4R)-2,2,5,5-tetramethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]-1,3-dioxane-4-carboxamide;2,4,5-trifluorobenzoic acid
CID 163539862
benzyl N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propan-2-yl]carbamate
CID 163870297
(2R)-N-[(2R)-4-(5-chloro-2-fluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 163573593
(2S)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane
CID 163616030
(4S)-2,2,5,5-tetramethyl-N-[(2S)-2-[(2,4,5-trifluorobenzoyl)amino]propyl]-1,3-dioxane-4-carboxamide
CID 147762771
N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]-3,4-difluorobenzamide
CID 150060123
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid
CID 7154075
3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoic acid
CID 56630595
benzyl N-[1-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propan-2-yl]carbamate
CID 154967000
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate
CID 7154074
3,4-difluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide
CID 97325194
3,4-difluoro-N-[(2R)-2-methyl-3-(methylamino)propyl]benzamide
CID 97325195

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide;(4R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;molecular hydrogen?
The IUPAC name of (2R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide;(4R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;molecular hydrogen (CID 163438030) is (2R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide;(4R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;molecular hydrogen.
What is the SMILES notation for (2R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide;(4R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;molecular hydrogen?
The canonical SMILES for (2R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide;(4R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;molecular hydrogen is C[C@@H](CNC(=O)[C@@H]1OC(C)(C)OCC1(C)C)CC(=O)c1ccc(F)c(F)c1.C[C@@H](CNC(=O)[C@H](O)C(C)(C)CO)CC(=O)c1ccc(F)c(F)c1.[H][H].
What is the InChIKey of (2R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide;(4R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;molecular hydrogen?
The InChIKey is AWEFFYOCUNIZET-PJMLTXQTSA-N. The full InChI is InChI=1S/C20H27F2NO4.C17H23F2NO4.H2/c1-12(8-16(24)13-6-7-14(21)15(22)9-13)10-23-18(25)17-19(2,3)11-26-20(4,5)27-17;1-10(8-20-16(24)15(23)17(2,3)9-21)6-14(22)11-4-5-12(18)13(19)7-11;/h6-7,9,12,17H,8,10-11H2,1-5H3,(H,23,25);4-5,7,10,15,21,23H,6,8-9H2,1-3H3,(H,20,24);1H/t12-,17+;10-,15+;/m11./s1.
What are the key properties of (2R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide;(4R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;molecular hydrogen?
(2R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide;(4R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;molecular hydrogen has a molecular weight of 728.82 g/mol, XLogP of 5.38, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide;(4R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;molecular hydrogen is sourced from PubChem (CID 163438030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).