N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[1-[(1-methylimidazol-4-yl)methyl]azetidin-3-yl]buta-1,3-diynyl]benzamide

C24H27N5O4 — CID 86295933

IUPACN-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[1-[(1-methylimidazol-4-yl)methyl]azetidin-3-yl]buta-1,3-diynyl]benzamide
SMILESCn1cnc(CN2CC(C#CC#Cc3ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)O)cc3)C2)c1
InChIInChI=1S/C24H27N5O4/c1-24(2,32)21(23(31)27-33)26-22(30)19-10-8-17(9-11-19)6-4-5-7-18-12-29(13-18)15-20-14-28(3)16-25-20/h8-11,14,16,18,21,32-33H,12-13,15H2,1-3H3,(H,26,30)(H,27,31)/t21-/m1/s1
InChIKeyNRXDFMLUAOIBJY-OAQYLSRUSA-N
MW449.51 g/mol
LogP0.28
Rot. Bonds6

About N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[1-[(1-methylimidazol-4-yl)methyl]azetidin-3-yl]buta-1,3-diynyl]benzamide

N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[1-[(1-methylimidazol-4-yl)methyl]azetidin-3-yl]buta-1,3-diynyl]benzamide (PubChem CID 86295933) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[1-[(1-methylimidazol-4-yl)methyl]azetidin-3-yl]buta-1,3-diynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[1-[(1-methylimidazol-4-yl)methyl]azetidin-3-yl]buta-1,3-diynyl]benzamide
PubChem CID86295933
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC NameN-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[1-[(1-methylimidazol-4-yl)methyl]azetidin-3-yl]buta-1,3-diynyl]benzamide
SMILESCn1cnc(CN2CC(C#CC#Cc3ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)O)cc3)C2)c1
InChIInChI=1S/C24H27N5O4/c1-24(2,32)21(23(31)27-33)26-22(30)19-10-8-17(9-11-19)6-4-5-7-18-12-29(13-18)15-20-14-28(3)16-25-20/h8-11,14,16,18,21,32-33H,12-13,15H2,1-3H3,(H,26,30)(H,27,31)/t21-/m1/s1
InChIKeyNRXDFMLUAOIBJY-OAQYLSRUSA-N
XLogP0.28
TPSA119.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

4-[4-[1-(2-cyanoethyl)azetidin-3-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 86297732
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methyl-5-oxopyrrolidin-3-yl)buta-1,3-diynyl]benzamide
CID 86297527
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzamide
CID 59417011
4-[6-(3-fluoropyrrolidin-1-yl)hexa-1,3-diynyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 86298350
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-formylazetidin-3-yl)buta-1,3-diynyl]benzamide
CID 86296740
4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 118161145
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide
CID 59417202
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzamide
CID 71465574
N-[1-(hydroxyamino)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-4-[4-(3-hydroxycyclobutyl)buta-1,3-diynyl]benzamide
CID 118659589
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(3R,4S)-3,4-dihydroxycyclopentyl]buta-1,3-diynyl]benzamide;methyl (2S)-3-amino-2-[[4-[4-[(3R,4S)-3,4-dihydroxycyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 160762777
N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzamide
CID 87084906
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide
CID 71466518

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[1-[(1-methylimidazol-4-yl)methyl]azetidin-3-yl]buta-1,3-diynyl]benzamide?
The IUPAC name of N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[1-[(1-methylimidazol-4-yl)methyl]azetidin-3-yl]buta-1,3-diynyl]benzamide (CID 86295933) is N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[1-[(1-methylimidazol-4-yl)methyl]azetidin-3-yl]buta-1,3-diynyl]benzamide.
What is the SMILES notation for N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[1-[(1-methylimidazol-4-yl)methyl]azetidin-3-yl]buta-1,3-diynyl]benzamide?
The canonical SMILES for N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[1-[(1-methylimidazol-4-yl)methyl]azetidin-3-yl]buta-1,3-diynyl]benzamide is Cn1cnc(CN2CC(C#CC#Cc3ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)O)cc3)C2)c1.
What is the InChIKey of N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[1-[(1-methylimidazol-4-yl)methyl]azetidin-3-yl]buta-1,3-diynyl]benzamide?
The InChIKey is NRXDFMLUAOIBJY-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-24(2,32)21(23(31)27-33)26-22(30)19-10-8-17(9-11-19)6-4-5-7-18-12-29(13-18)15-20-14-28(3)16-25-20/h8-11,14,16,18,21,32-33H,12-13,15H2,1-3H3,(H,26,30)(H,27,31)/t21-/m1/s1.
What are the key properties of N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[1-[(1-methylimidazol-4-yl)methyl]azetidin-3-yl]buta-1,3-diynyl]benzamide?
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[1-[(1-methylimidazol-4-yl)methyl]azetidin-3-yl]buta-1,3-diynyl]benzamide has a molecular weight of 449.51 g/mol, XLogP of 0.28, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[1-[(1-methylimidazol-4-yl)methyl]azetidin-3-yl]buta-1,3-diynyl]benzamide is sourced from PubChem (CID 86295933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).