N-[(2S,3R)-1-(hydroxyamino)-1-oxo-3-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide

C29H30N4O4 — CID 59416938

IUPACN-[(2S,3R)-1-(hydroxyamino)-1-oxo-3-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide
SMILESC[C@@H](NCC(=O)N[C@H](C)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO)c1ccccc1
InChIInChI=1S/C29H30N4O4/c1-20(24-11-7-4-8-12-24)30-19-26(34)31-21(2)27(29(36)33-37)32-28(35)25-17-15-23(16-18-25)14-13-22-9-5-3-6-10-22/h3-12,15-18,20-21,27,30,37H,19H2,1-2H3,(H,31,34)(H,32,35)(H,33,36)/t20-,21-,27+/m1/s1
InChIKeyJBYTWJPOPIKZRU-GNMOFYLKSA-N
MW498.58 g/mol
LogP2.55
Rot. Bonds9

About N-[(2S,3R)-1-(hydroxyamino)-1-oxo-3-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide

N-[(2S,3R)-1-(hydroxyamino)-1-oxo-3-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide (PubChem CID 59416938) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[(2S,3R)-1-(hydroxyamino)-1-oxo-3-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(hydroxyamino)-1-oxo-3-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide
PubChem CID59416938
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC NameN-[(2S,3R)-1-(hydroxyamino)-1-oxo-3-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide
SMILESC[C@@H](NCC(=O)N[C@H](C)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO)c1ccccc1
InChIInChI=1S/C29H30N4O4/c1-20(24-11-7-4-8-12-24)30-19-26(34)31-21(2)27(29(36)33-37)32-28(35)25-17-15-23(16-18-25)14-13-22-9-5-3-6-10-22/h3-12,15-18,20-21,27,30,37H,19H2,1-2H3,(H,31,34)(H,32,35)(H,33,36)/t20-,21-,27+/m1/s1
InChIKeyJBYTWJPOPIKZRU-GNMOFYLKSA-N
XLogP2.55
TPSA119.56 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 N-[(2S,3R)-1-(hydroxyamino)-1-oxo-3-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide 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

N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide
CID 90870980
N-[(2S)-4-hydroxy-3-oxo-1-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide
CID 58342387
4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59696996
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[3-(propanoylamino)phenyl]ethynyl]benzamide
CID 59697264
N-[(1R)-1-phenylethyl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 7046108
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide;methane
CID 158703857
4-[2-[4-(anilinomethyl)phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 161308225
(2S,3R)-N,3-dihydroxy-2-[[4-(2-phenylethynyl)phenyl]methylamino]butanamide
CID 59697419
4-[2-[4-[[2-(cyclobutylamino)acetyl]amino]phenyl]ethynyl]-N-[3-(cyclobutylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697431
N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide
CID 32690633
4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene
CID 171510052
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[methyl(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide
CID 59697182

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(hydroxyamino)-1-oxo-3-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide?
The IUPAC name of N-[(2S,3R)-1-(hydroxyamino)-1-oxo-3-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide (CID 59416938) is N-[(2S,3R)-1-(hydroxyamino)-1-oxo-3-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-[(2S,3R)-1-(hydroxyamino)-1-oxo-3-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide?
The canonical SMILES for N-[(2S,3R)-1-(hydroxyamino)-1-oxo-3-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide is C[C@@H](NCC(=O)N[C@H](C)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO)c1ccccc1.
What is the InChIKey of N-[(2S,3R)-1-(hydroxyamino)-1-oxo-3-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide?
The InChIKey is JBYTWJPOPIKZRU-GNMOFYLKSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-20(24-11-7-4-8-12-24)30-19-26(34)31-21(2)27(29(36)33-37)32-28(35)25-17-15-23(16-18-25)14-13-22-9-5-3-6-10-22/h3-12,15-18,20-21,27,30,37H,19H2,1-2H3,(H,31,34)(H,32,35)(H,33,36)/t20-,21-,27+/m1/s1.
What are the key properties of N-[(2S,3R)-1-(hydroxyamino)-1-oxo-3-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide?
N-[(2S,3R)-1-(hydroxyamino)-1-oxo-3-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide has a molecular weight of 498.58 g/mol, XLogP of 2.55, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(hydroxyamino)-1-oxo-3-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 59416938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).