4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide

C25H27N5O4 — CID 44634204

IUPAC4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
SMILESC[C@@H](O)[C@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(CC#N)cc3)cc2)CC1)C(=O)NO
InChIInChI=1S/C25H27N5O4/c1-18(31)23(24(32)28-34)27-25(33)30-16-14-29(15-17-30)22-10-8-20(9-11-22)3-2-19-4-6-21(7-5-19)12-13-26/h4-11,18,23,31,34H,12,14-17H2,1H3,(H,27,33)(H,28,32)/t18-,23+/m1/s1
InChIKeyZHCLMQVPKNSSCE-JPYJTQIMSA-N
MW461.52 g/mol
LogP1.24
Rot. Bonds5

About 4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide

4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide (PubChem CID 44634204) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
PubChem CID44634204
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
SMILESC[C@@H](O)[C@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(CC#N)cc3)cc2)CC1)C(=O)NO
InChIInChI=1S/C25H27N5O4/c1-18(31)23(24(32)28-34)27-25(33)30-16-14-29(15-17-30)22-10-8-20(9-11-22)3-2-19-4-6-21(7-5-19)12-13-26/h4-11,18,23,31,34H,12,14-17H2,1H3,(H,27,33)(H,28,32)/t18-,23+/m1/s1
InChIKeyZHCLMQVPKNSSCE-JPYJTQIMSA-N
XLogP1.24
TPSA128.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 88903708
N-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
CID 58412906
4-[4-(3-fluoro-4-pyridinyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 88903709
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-pyrazin-2-ylphenyl)piperazine-1-carboxamide
CID 88903695
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-pyridin-2-ylethynyl)phenyl]piperazine-1-carboxamide
CID 58412918
N-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
CID 51003434
(2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid
CID 58412875
4-[4-[2-(4-aminophenyl)ethynyl]phenyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 130347585
N-[(3R,4S)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[4-[2-(4-morpholin-4-ylphenyl)ethynyl]phenyl]piperazine-1-carboxamide
CID 58412917
methyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate
CID 58412980
N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87684440
N-[(2R,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-morpholin-4-ylphenyl)phenyl]piperazine-1-carboxamide
CID 88903970

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide (CID 44634204) is 4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide is C[C@@H](O)[C@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(CC#N)cc3)cc2)CC1)C(=O)NO.
What is the InChIKey of 4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide?
The InChIKey is ZHCLMQVPKNSSCE-JPYJTQIMSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-18(31)23(24(32)28-34)27-25(33)30-16-14-29(15-17-30)22-10-8-20(9-11-22)3-2-19-4-6-21(7-5-19)12-13-26/h4-11,18,23,31,34H,12,14-17H2,1H3,(H,27,33)(H,28,32)/t18-,23+/m1/s1.
What are the key properties of 4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide?
4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 1.24, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 44634204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).