N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(2-cyanoethylamino)methyl]phenyl]benzamide

C21H25N5O3 — CID 89048062

IUPACN-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(2-cyanoethylamino)methyl]phenyl]benzamide
SMILESC[C@@H](N)[C@H](NC(=O)c1ccc(-c2ccc(CNCCC#N)cc2)cc1)C(=O)NO
InChIInChI=1S/C21H25N5O3/c1-14(23)19(21(28)26-29)25-20(27)18-9-7-17(8-10-18)16-5-3-15(4-6-16)13-24-12-2-11-22/h3-10,14,19,24,29H,2,12-13,23H2,1H3,(H,25,27)(H,26,28)/t14-,19+/m1/s1
InChIKeyWJPKOJPMURKPSI-KUHUBIRLSA-N
MW395.46 g/mol
LogP1.31
Rot. Bonds9

About N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(2-cyanoethylamino)methyl]phenyl]benzamide

N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(2-cyanoethylamino)methyl]phenyl]benzamide (PubChem CID 89048062) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(2-cyanoethylamino)methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(2-cyanoethylamino)methyl]phenyl]benzamide
PubChem CID89048062
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC NameN-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(2-cyanoethylamino)methyl]phenyl]benzamide
SMILESC[C@@H](N)[C@H](NC(=O)c1ccc(-c2ccc(CNCCC#N)cc2)cc1)C(=O)NO
InChIInChI=1S/C21H25N5O3/c1-14(23)19(21(28)26-29)25-20(27)18-9-7-17(8-10-18)16-5-3-15(4-6-16)13-24-12-2-11-22/h3-10,14,19,24,29H,2,12-13,23H2,1H3,(H,25,27)(H,26,28)/t14-,19+/m1/s1
InChIKeyWJPKOJPMURKPSI-KUHUBIRLSA-N
XLogP1.31
TPSA140.27 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(2-cyanoethylamino)methyl]phenyl]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-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[(2-fluoroethylamino)methyl]phenyl]ethynyl]benzamide
CID 59417004
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[(2-fluoroethylamino)methyl]phenyl]buta-1,3-diynyl]benzamide
CID 59417405
4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199911
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(pentylamino)methyl]phenyl]benzamide
CID 87199823
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-pyridin-4-ylbenzamide
CID 89048095
4-[2-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 88873823
4-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199796
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(3-fluorophenyl)benzamide
CID 89048036
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]ethynyl]benzamide
CID 59697901
4-[4-(2-aminoethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698253
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(phenoxymethyl)benzamide
CID 89072103
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(2-fluoroethylamino)methyl]phenyl]benzamide
CID 122494434

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(2-cyanoethylamino)methyl]phenyl]benzamide?
The IUPAC name of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(2-cyanoethylamino)methyl]phenyl]benzamide (CID 89048062) is N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(2-cyanoethylamino)methyl]phenyl]benzamide.
What is the SMILES notation for N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(2-cyanoethylamino)methyl]phenyl]benzamide?
The canonical SMILES for N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(2-cyanoethylamino)methyl]phenyl]benzamide is C[C@@H](N)[C@H](NC(=O)c1ccc(-c2ccc(CNCCC#N)cc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(2-cyanoethylamino)methyl]phenyl]benzamide?
The InChIKey is WJPKOJPMURKPSI-KUHUBIRLSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-14(23)19(21(28)26-29)25-20(27)18-9-7-17(8-10-18)16-5-3-15(4-6-16)13-24-12-2-11-22/h3-10,14,19,24,29H,2,12-13,23H2,1H3,(H,25,27)(H,26,28)/t14-,19+/m1/s1.
What are the key properties of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(2-cyanoethylamino)methyl]phenyl]benzamide?
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(2-cyanoethylamino)methyl]phenyl]benzamide has a molecular weight of 395.46 g/mol, XLogP of 1.31, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(2-cyanoethylamino)methyl]phenyl]benzamide is sourced from PubChem (CID 89048062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).