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

C27H31N3O5 — CID 158705987

IUPACN-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methylbenzamide
SMILESCNC(=O)[C@@](C)(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CC(OC)C3)cc2)cc1
InChIInChI=1S/C27H31N3O5/c1-27(24(32)18-31,26(34)28-2)29(3)25(33)22-13-11-20(12-14-22)6-5-19-7-9-21(10-8-19)15-30-16-23(17-30)35-4/h7-14,23,31H,15-18H2,1-4H3,(H,28,34)/t27-/m1/s1
InChIKeyZIRXNNBWTGWCOU-HHHXNRCGSA-N
MW477.56 g/mol
LogP1.06
Rot. Bonds8

About 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

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 (PubChem CID 158705987) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methylbenzamide
PubChem CID158705987
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC NameN-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methylbenzamide
SMILESCNC(=O)[C@@](C)(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CC(OC)C3)cc2)cc1
InChIInChI=1S/C27H31N3O5/c1-27(24(32)18-31,26(34)28-2)29(3)25(33)22-13-11-20(12-14-22)6-5-19-7-9-21(10-8-19)15-30-16-23(17-30)35-4/h7-14,23,31H,15-18H2,1-4H3,(H,28,34)/t27-/m1/s1
InChIKeyZIRXNNBWTGWCOU-HHHXNRCGSA-N
XLogP1.06
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-hydroxy-2-[[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 78127539
4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide
CID 158705988
(2S)-N-hydroxy-2-[[4-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 89413123
N-hydroxy-2-[[4-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 138673228
(2S)-2-[[4-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89413203
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
4-[2-[4-(4-cyanobutyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
CID 147179614
4-[2-[4-[(1R)-1,2-dihydroxyethyl]-3-fluorophenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
CID 158702906
2-[[4-[2-[4-[[cyclopropyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89413419
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-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-1,3-dioxopentan-2-yl]benzamide
CID 160903866

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)[C@@](C)(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CC(OC)C3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is ZIRXNNBWTGWCOU-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-27(24(32)18-31,26(34)28-2)29(3)25(33)22-13-11-20(12-14-22)6-5-19-7-9-21(10-8-19)15-30-16-23(17-30)35-4/h7-14,23,31H,15-18H2,1-4H3,(H,28,34)/t27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 477.56 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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]-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methylbenzamide is sourced from PubChem (CID 158705987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).