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

C22H27N3O5 — CID 88873855

IUPACN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[3-(pentanoylamino)phenyl]benzamide
SMILESCCCCC(=O)Nc1cccc(-c2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)c1
InChIInChI=1S/C22H27N3O5/c1-3-4-8-19(27)23-18-7-5-6-17(13-18)15-9-11-16(12-10-15)21(28)24-20(14(2)26)22(29)25-30/h5-7,9-14,20,26,30H,3-4,8H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t14-,20+/m1/s1
InChIKeyHTRDXBCEAGAUGQ-VLIAUNLRSA-N
MW413.47 g/mol
LogP2.47
Rot. Bonds9

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[3-(pentanoylamino)phenyl]benzamide (PubChem CID 88873855) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[3-(pentanoylamino)phenyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[3-(pentanoylamino)phenyl]benzamide
PubChem CID88873855
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[3-(pentanoylamino)phenyl]benzamide
SMILESCCCCC(=O)Nc1cccc(-c2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)c1
InChIInChI=1S/C22H27N3O5/c1-3-4-8-19(27)23-18-7-5-6-17(13-18)15-9-11-16(12-10-15)21(28)24-20(14(2)26)22(29)25-30/h5-7,9-14,20,26,30H,3-4,8H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t14-,20+/m1/s1
InChIKeyHTRDXBCEAGAUGQ-VLIAUNLRSA-N
XLogP2.47
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.47
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-[3-(2-aminoethylamino)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87310366
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-[2-[3-(propanoylamino)phenyl]ethynyl]benzamide
CID 59697264
4-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199796
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-[(pentylamino)methyl]phenyl]benzamide
CID 87199823
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
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-nitrophenyl)benzamide
CID 59698158
4-[4-[[2-(cyclopentylamino)acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87310279
4-[4-(2-aminoethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698253
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(pentylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane
CID 157476708

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[3-(pentanoylamino)phenyl]benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[3-(pentanoylamino)phenyl]benzamide (CID 88873855) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[3-(pentanoylamino)phenyl]benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[3-(pentanoylamino)phenyl]benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[3-(pentanoylamino)phenyl]benzamide is CCCCC(=O)Nc1cccc(-c2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)c1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[3-(pentanoylamino)phenyl]benzamide?
The InChIKey is HTRDXBCEAGAUGQ-VLIAUNLRSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-3-4-8-19(27)23-18-7-5-6-17(13-18)15-9-11-16(12-10-15)21(28)24-20(14(2)26)22(29)25-30/h5-7,9-14,20,26,30H,3-4,8H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t14-,20+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[3-(pentanoylamino)phenyl]benzamide?
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[3-(pentanoylamino)phenyl]benzamide has a molecular weight of 413.47 g/mol, XLogP of 2.47, 9 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-[3-(pentanoylamino)phenyl]benzamide is sourced from PubChem (CID 88873855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).