4-[2-[4-(4-cyanobutyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide

C27H29N3O4 — CID 147179614

IUPAC4-[2-[4-(4-cyanobutyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
SMILESCNC(=O)[C@@](C)(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(CCCCC#N)cc2)cc1
InChIInChI=1S/C27H29N3O4/c1-27(24(32)19-31,26(34)29-2)30(3)25(33)23-16-14-22(15-17-23)13-12-21-10-8-20(9-11-21)7-5-4-6-18-28/h8-11,14-17,31H,4-7,19H2,1-3H3,(H,29,34)/t27-/m1/s1
InChIKeyBZIIFSPXCCITCF-HHHXNRCGSA-N
MW459.55 g/mol
LogP2.46
Rot. Bonds9

About 4-[2-[4-(4-cyanobutyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide

4-[2-[4-(4-cyanobutyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide (PubChem CID 147179614) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[2-[4-(4-cyanobutyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[2-[4-(4-cyanobutyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
PubChem CID147179614
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name4-[2-[4-(4-cyanobutyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
SMILESCNC(=O)[C@@](C)(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(CCCCC#N)cc2)cc1
InChIInChI=1S/C27H29N3O4/c1-27(24(32)19-31,26(34)29-2)30(3)25(33)23-16-14-22(15-17-23)13-12-21-10-8-20(9-11-21)7-5-4-6-18-28/h8-11,14-17,31H,4-7,19H2,1-3H3,(H,29,34)/t27-/m1/s1
InChIKeyBZIIFSPXCCITCF-HHHXNRCGSA-N
XLogP2.46
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(1R)-1,2-dihydroxyethyl]-3-fluorophenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
CID 158702906
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
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
N-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 130207812
(2S)-N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(2-methylpropylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide
CID 89413561
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
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
2-[[4-[2-[4-[[cyclopropyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89413419
(2S)-2-[[4-[2-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 90436374
(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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-cyanobutyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide?
The IUPAC name of 4-[2-[4-(4-cyanobutyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide (CID 147179614) is 4-[2-[4-(4-cyanobutyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[2-[4-(4-cyanobutyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide?
The canonical SMILES for 4-[2-[4-(4-cyanobutyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide is CNC(=O)[C@@](C)(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(CCCCC#N)cc2)cc1.
What is the InChIKey of 4-[2-[4-(4-cyanobutyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide?
The InChIKey is BZIIFSPXCCITCF-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-27(24(32)19-31,26(34)29-2)30(3)25(33)23-16-14-22(15-17-23)13-12-21-10-8-20(9-11-21)7-5-4-6-18-28/h8-11,14-17,31H,4-7,19H2,1-3H3,(H,29,34)/t27-/m1/s1.
What are the key properties of 4-[2-[4-(4-cyanobutyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide?
4-[2-[4-(4-cyanobutyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide has a molecular weight of 459.55 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-cyanobutyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 147179614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).