N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide

C24H28N4O4 — CID 59417115

IUPACN-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
SMILESC[C@H](N)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C24H28N4O4/c1-17(25)22(24(30)27-31)26-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-28-12-14-32-15-13-28/h4-11,17,22,31H,12-16,25H2,1H3,(H,26,29)(H,27,30)/t17-,22-/m0/s1
InChIKeyWECDOEXJARGDBC-JTSKRJEESA-N
MW436.51 g/mol
LogP0.87
Rot. Bonds6

About N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide

N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide (PubChem CID 59417115) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
PubChem CID59417115
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC NameN-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
SMILESC[C@H](N)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C24H28N4O4/c1-17(25)22(24(30)27-31)26-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-28-12-14-32-15-13-28/h4-11,17,22,31H,12-16,25H2,1H3,(H,26,29)(H,27,30)/t17-,22-/m0/s1
InChIKeyWECDOEXJARGDBC-JTSKRJEESA-N
XLogP0.87
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 50.87
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'}

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Related Compounds

N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87684440
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide
CID 89048229
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[hydroxy-[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 89047911
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(1,4-oxazepan-4-ylmethyl)phenyl]benzamide
CID 89047977
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 59416924
N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]-4-[(E)-5-[4-(morpholin-4-ylmethyl)phenyl]pent-2-en-4-yn-2-yl]benzamide
CID 163588339
4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59417031
N-[2-(hydroxyamino)-1-(1-hydroxycyclopropyl)-2-oxoethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59417338
N-[(2S)-1-(hydroxyamino)-3-methoxy-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 90957013
N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]benzamide
CID 91504815
N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethyl]benzamide
CID 158328594
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenyl]ethynyl]benzamide
CID 59416889

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide?
The IUPAC name of N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide (CID 59417115) is N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide is C[C@H](N)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide?
The InChIKey is WECDOEXJARGDBC-JTSKRJEESA-N. The full InChI is InChI=1S/C24H28N4O4/c1-17(25)22(24(30)27-31)26-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-28-12-14-32-15-13-28/h4-11,17,22,31H,12-16,25H2,1H3,(H,26,29)(H,27,30)/t17-,22-/m0/s1.
What are the key properties of N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide?
N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide has a molecular weight of 436.51 g/mol, XLogP of 0.87, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide is sourced from PubChem (CID 59417115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).