4-[4-[2-(3,3-dimethylbutanoylamino)ethyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

C25H33N3O5 — CID 58991118

IUPAC4-[4-[2-(3,3-dimethylbutanoylamino)ethyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(CCNC(=O)CC(C)(C)C)cc2)cc1)C(=O)NO
InChIInChI=1S/C25H33N3O5/c1-16(29)22(24(32)28-33)27-23(31)20-11-9-19(10-12-20)18-7-5-17(6-8-18)13-14-26-21(30)15-25(2,3)4/h5-12,16,22,29,33H,13-15H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)/t16-,22+/m1/s1
InChIKeyQSSIKQVGQCUASP-ZHRRBRCNSA-N
MW455.56 g/mol
LogP2.43
Rot. Bonds9

About 4-[4-[2-(3,3-dimethylbutanoylamino)ethyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

4-[4-[2-(3,3-dimethylbutanoylamino)ethyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 58991118) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-[4-[2-(3,3-dimethylbutanoylamino)ethyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-[2-(3,3-dimethylbutanoylamino)ethyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
PubChem CID58991118
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Name4-[4-[2-(3,3-dimethylbutanoylamino)ethyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(CCNC(=O)CC(C)(C)C)cc2)cc1)C(=O)NO
InChIInChI=1S/C25H33N3O5/c1-16(29)22(24(32)28-33)27-23(31)20-11-9-19(10-12-20)18-7-5-17(6-8-18)13-14-26-21(30)15-25(2,3)4/h5-12,16,22,29,33H,13-15H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)/t16-,22+/m1/s1
InChIKeyQSSIKQVGQCUASP-ZHRRBRCNSA-N
XLogP2.43
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.43
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'}

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Related Compounds

4-[4-(2-aminoethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698253
N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide
CID 59417442
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-[[2-(2-phenylethylamino)acetyl]amino]phenyl]benzamide
CID 87199606
tert-butyl N-[2-[4-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]phenyl]ethyl]carbamate
CID 58342914
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(pentylamino)methyl]phenyl]benzamide
CID 87199823
4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 59829953
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(3-phenylpropylamino)methyl]benzamide;methane
CID 159832303
4-[3-(2-aminoethylamino)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87310366
4-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87310241
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-nitrophenyl)benzamide
CID 59698158
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzamide
CID 89219792

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,3-dimethylbutanoylamino)ethyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-[4-[2-(3,3-dimethylbutanoylamino)ethyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 58991118) is 4-[4-[2-(3,3-dimethylbutanoylamino)ethyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-[4-[2-(3,3-dimethylbutanoylamino)ethyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-[4-[2-(3,3-dimethylbutanoylamino)ethyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(CCNC(=O)CC(C)(C)C)cc2)cc1)C(=O)NO.
What is the InChIKey of 4-[4-[2-(3,3-dimethylbutanoylamino)ethyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The InChIKey is QSSIKQVGQCUASP-ZHRRBRCNSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-16(29)22(24(32)28-33)27-23(31)20-11-9-19(10-12-20)18-7-5-17(6-8-18)13-14-26-21(30)15-25(2,3)4/h5-12,16,22,29,33H,13-15H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)/t16-,22+/m1/s1.
What are the key properties of 4-[4-[2-(3,3-dimethylbutanoylamino)ethyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
4-[4-[2-(3,3-dimethylbutanoylamino)ethyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 455.56 g/mol, XLogP of 2.43, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,3-dimethylbutanoylamino)ethyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 58991118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).