N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[5-(morpholin-4-ylmethyl)furan-3-yl]ethynyl]benzamide

C25H29N3O6 — CID 152885356

IUPACN-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[5-(morpholin-4-ylmethyl)furan-3-yl]ethynyl]benzamide
SMILESCNC(=O)[C@@](C)(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2coc(CN3CCOCC3)c2)cc1
InChIInChI=1S/C25H29N3O6/c1-25(22(30)16-29,24(32)26-2)27(3)23(31)20-8-6-18(7-9-20)4-5-19-14-21(34-17-19)15-28-10-12-33-13-11-28/h6-9,14,17,29H,10-13,15-16H2,1-3H3,(H,26,32)/t25-/m1/s1
InChIKeyUCHDBBFRZCEQLP-RUZDIDTESA-N
MW467.52 g/mol
LogP0.65
Rot. Bonds7

About N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[5-(morpholin-4-ylmethyl)furan-3-yl]ethynyl]benzamide

N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[5-(morpholin-4-ylmethyl)furan-3-yl]ethynyl]benzamide (PubChem CID 152885356) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[5-(morpholin-4-ylmethyl)furan-3-yl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[5-(morpholin-4-ylmethyl)furan-3-yl]ethynyl]benzamide
PubChem CID152885356
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC NameN-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[5-(morpholin-4-ylmethyl)furan-3-yl]ethynyl]benzamide
SMILESCNC(=O)[C@@](C)(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2coc(CN3CCOCC3)c2)cc1
InChIInChI=1S/C25H29N3O6/c1-25(22(30)16-29,24(32)26-2)27(3)23(31)20-8-6-18(7-9-20)4-5-19-14-21(34-17-19)15-28-10-12-33-13-11-28/h6-9,14,17,29H,10-13,15-16H2,1-3H3,(H,26,32)/t25-/m1/s1
InChIKeyUCHDBBFRZCEQLP-RUZDIDTESA-N
XLogP0.65
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-[2-[5-(ethoxymethyl)furan-3-yl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89413657
N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methylbenzamide
CID 158705987
(2S)-N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]ethynyl]benzoyl]amino]propanediamide
CID 89413155
N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide;methanol;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide
CID 157108737
N,2-dimethyl-2-[methyl-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide
CID 89413278
4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide
CID 161171999
4-[2-[4-(4-cyanobutyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
CID 147179614
N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(6,6,6-trifluorohexyl)phenyl]ethynyl]benzamide
CID 159308294
N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide
CID 157108739
(2S)-2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89412990
(2S)-N-hydroxy-N',2-dimethyl-2-[methyl-[4-[4-(2-morpholin-4-ylethoxy)phenyl]benzoyl]amino]propanediamide
CID 71598730
N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide
CID 138673247

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[5-(morpholin-4-ylmethyl)furan-3-yl]ethynyl]benzamide?
The IUPAC name of N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[5-(morpholin-4-ylmethyl)furan-3-yl]ethynyl]benzamide (CID 152885356) is N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[5-(morpholin-4-ylmethyl)furan-3-yl]ethynyl]benzamide.
What is the SMILES notation for N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[5-(morpholin-4-ylmethyl)furan-3-yl]ethynyl]benzamide?
The canonical SMILES for N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[5-(morpholin-4-ylmethyl)furan-3-yl]ethynyl]benzamide is CNC(=O)[C@@](C)(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2coc(CN3CCOCC3)c2)cc1.
What is the InChIKey of N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[5-(morpholin-4-ylmethyl)furan-3-yl]ethynyl]benzamide?
The InChIKey is UCHDBBFRZCEQLP-RUZDIDTESA-N. The full InChI is InChI=1S/C25H29N3O6/c1-25(22(30)16-29,24(32)26-2)27(3)23(31)20-8-6-18(7-9-20)4-5-19-14-21(34-17-19)15-28-10-12-33-13-11-28/h6-9,14,17,29H,10-13,15-16H2,1-3H3,(H,26,32)/t25-/m1/s1.
What are the key properties of N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[5-(morpholin-4-ylmethyl)furan-3-yl]ethynyl]benzamide?
N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[5-(morpholin-4-ylmethyl)furan-3-yl]ethynyl]benzamide has a molecular weight of 467.52 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[5-(morpholin-4-ylmethyl)furan-3-yl]ethynyl]benzamide is sourced from PubChem (CID 152885356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).