N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide

C21H20N4O3 — CID 25165077

IUPACN-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
SMILESC[C@@H](N)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO
InChIInChI=1S/C21H20N4O3/c1-14(22)19(21(27)25-28)24-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(23)13-9-16/h6-14,19,28H,22-23H2,1H3,(H,24,26)(H,25,27)/t14-,19+/m1/s1
InChIKeyJKENPNAZNCJNTQ-KUHUBIRLSA-N
MW376.42 g/mol
LogP0.62
Rot. Bonds4

About N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide

N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide (PubChem CID 25165077) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
PubChem CID25165077
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
SMILESC[C@@H](N)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO
InChIInChI=1S/C21H20N4O3/c1-14(22)19(21(27)25-28)24-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(23)13-9-16/h6-14,19,28H,22-23H2,1H3,(H,24,26)(H,25,27)/t14-,19+/m1/s1
InChIKeyJKENPNAZNCJNTQ-KUHUBIRLSA-N
XLogP0.62
TPSA130.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene
CID 171510052
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(azetidin-3-yl)buta-1,3-diynyl]benzamide
CID 59417208
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-(4-aminophenyl)buta-1,3-diynyl]-N-[1-hydroxy-3-(hydroxyamino)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]benzamide
CID 56928479
(2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 87084915
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(1-formylazetidin-3-yl)buta-1,3-diynyl]benzamide
CID 86296743
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 59698091
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 59417401
4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342844
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-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide
CID 59417356
4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide
CID 73293569

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide?
The IUPAC name of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide (CID 25165077) is N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide.
What is the SMILES notation for N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide?
The canonical SMILES for N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide is C[C@@H](N)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide?
The InChIKey is JKENPNAZNCJNTQ-KUHUBIRLSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-14(22)19(21(27)25-28)24-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(23)13-9-16/h6-14,19,28H,22-23H2,1H3,(H,24,26)(H,25,27)/t14-,19+/m1/s1.
What are the key properties of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide?
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide has a molecular weight of 376.42 g/mol, XLogP of 0.62, 4 rotatable bonds, 5 hydrogen bond donors, and 5 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-(4-aminophenyl)buta-1,3-diynyl]benzamide is sourced from PubChem (CID 25165077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).