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

C23H31N3O4 — CID 87199823

IUPACN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(pentylamino)methyl]phenyl]benzamide
SMILESCCCCCNCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C23H31N3O4/c1-3-4-5-14-24-15-17-6-8-18(9-7-17)19-10-12-20(13-11-19)22(28)25-21(16(2)27)23(29)26-30/h6-13,16,21,24,27,30H,3-5,14-15H2,1-2H3,(H,25,28)(H,26,29)/t16-,21+/m1/s1
InChIKeyHMXQBVNCLUNANL-IERDGZPVSA-N
MW413.52 g/mol
LogP2.62
Rot. Bonds11

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(pentylamino)methyl]phenyl]benzamide (PubChem CID 87199823) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(pentylamino)methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(pentylamino)methyl]phenyl]benzamide
PubChem CID87199823
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(pentylamino)methyl]phenyl]benzamide
SMILESCCCCCNCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C23H31N3O4/c1-3-4-5-14-24-15-17-6-8-18(9-7-17)19-10-12-20(13-11-19)22(28)25-21(16(2)27)23(29)26-30/h6-13,16,21,24,27,30H,3-5,14-15H2,1-2H3,(H,25,28)(H,26,29)/t16-,21+/m1/s1
InChIKeyHMXQBVNCLUNANL-IERDGZPVSA-N
XLogP2.62
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-(hexylamino)acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199602
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(3-phenylpropylamino)methyl]benzamide;methane
CID 159832303
4-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199796
4-[4-(2-aminoethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698253
4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698197
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]ethynyl]benzamide
CID 59697901
4-[2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697538
N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide
CID 59417442
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(2-cyanoethylamino)methyl]phenyl]benzamide
CID 89048062
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(pentylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane
CID 157476708
4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 59829953

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(pentylamino)methyl]phenyl]benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(pentylamino)methyl]phenyl]benzamide (CID 87199823) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(pentylamino)methyl]phenyl]benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(pentylamino)methyl]phenyl]benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(pentylamino)methyl]phenyl]benzamide is CCCCCNCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(pentylamino)methyl]phenyl]benzamide?
The InChIKey is HMXQBVNCLUNANL-IERDGZPVSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-3-4-5-14-24-15-17-6-8-18(9-7-17)19-10-12-20(13-11-19)22(28)25-21(16(2)27)23(29)26-30/h6-13,16,21,24,27,30H,3-5,14-15H2,1-2H3,(H,25,28)(H,26,29)/t16-,21+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(pentylamino)methyl]phenyl]benzamide?
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(pentylamino)methyl]phenyl]benzamide has a molecular weight of 413.52 g/mol, XLogP of 2.62, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(pentylamino)methyl]phenyl]benzamide is sourced from PubChem (CID 87199823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).