4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide

C23H29N3O5 — CID 59829953

IUPAC4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESCCc1ccc(-c2ccc(C(=O)N[C@@H](CC)C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C23H29N3O5/c1-4-15-6-8-16(9-7-15)17-10-12-18(13-11-17)21(28)24-19(5-2)22(29)25-20(14(3)27)23(30)26-31/h6-14,19-20,27,31H,4-5H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)/t14-,19+,20+/m1/s1
InChIKeyQLQJYNVWJCJSIT-UAOJZALGSA-N
MW427.50 g/mol
LogP1.80
Rot. Bonds9

About 4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide

4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 59829953) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide
PubChem CID59829953
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESCCc1ccc(-c2ccc(C(=O)N[C@@H](CC)C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C23H29N3O5/c1-4-15-6-8-16(9-7-15)17-10-12-18(13-11-17)21(28)24-19(5-2)22(29)25-20(14(3)27)23(30)26-31/h6-14,19-20,27,31H,4-5H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)/t14-,19+,20+/m1/s1
InChIKeyQLQJYNVWJCJSIT-UAOJZALGSA-N
XLogP1.80
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 51.80
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-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199911
4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-1-oxo-3-(propan-2-ylamino)propan-2-yl]benzamide
CID 59697433
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
(4R)-4-[[4-(4-ethylphenyl)benzoyl]amino]-5-(hydroxyamino)-5-oxopentanoic acid
CID 59696983
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(pentylamino)methyl]phenyl]benzamide
CID 87199823
(2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide
CID 59697972
4-[4-[2-(3,3-dimethylbutanoylamino)ethyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 58991118
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-nitrophenyl)benzamide
CID 59698158
(2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide;methane
CID 158810597
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzamide
CID 89219792
4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide;methane
CID 158237152

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide (CID 59829953) is 4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide is CCc1ccc(-c2ccc(C(=O)N[C@@H](CC)C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is QLQJYNVWJCJSIT-UAOJZALGSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-4-15-6-8-16(9-7-15)17-10-12-18(13-11-17)21(28)24-19(5-2)22(29)25-20(14(3)27)23(30)26-31/h6-14,19-20,27,31H,4-5H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)/t14-,19+,20+/m1/s1.
What are the key properties of 4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide?
4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 427.50 g/mol, XLogP of 1.80, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 59829953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).