N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;methane

C24H33N3O5 — CID 159107919

IUPACN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;methane
SMILESC.C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(OCCN3CCCC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C23H29N3O5.CH4/c1-16(27)21(23(29)25-30)24-22(28)19-6-4-17(5-7-19)18-8-10-20(11-9-18)31-15-14-26-12-2-3-13-26;/h4-11,16,21,27,30H,2-3,12-15H2,1H3,(H,24,28)(H,25,29);1H4/t16-,21+;/m1./s1
InChIKeyKECVUBSHNRZJTL-HNIQDJCDSA-N
MW443.54 g/mol
LogP2.45
Rot. Bonds9

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;methane (PubChem CID 159107919) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;methane.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;methane
PubChem CID159107919
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;methane
SMILESC.C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(OCCN3CCCC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C23H29N3O5.CH4/c1-16(27)21(23(29)25-30)24-22(28)19-6-4-17(5-7-19)18-8-10-20(11-9-18)31-15-14-26-12-2-3-13-26;/h4-11,16,21,27,30H,2-3,12-15H2,1H3,(H,24,28)(H,25,29);1H4/t16-,21+;/m1./s1
InChIKeyKECVUBSHNRZJTL-HNIQDJCDSA-N
XLogP2.45
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
4-(2-pyrrolidin-1-ylethoxy)benzohydrazide
CID 63570602
4-[2-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697713
3-phenyl-2-[[4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoyl]amino]propanoic acid
CID 58748865
4-[4-(2-aminoethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698253
4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199911
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
N-butan-2-yl-4-(3-piperidin-1-ylpropoxy)benzamide;heptane
CID 143299998
4-methyl-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzamide
CID 15137005
N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(6-piperidin-1-yl-3-pyridinyl)ethynyl]benzamide
CID 87684624
4-[2-[6-(azepan-1-yl)-3-pyridinyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697674
4-[4-[[2-(cyclopentylamino)acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87310279

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;methane?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;methane (CID 159107919) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;methane.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;methane?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;methane is C.C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(OCCN3CCCC3)cc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;methane?
The InChIKey is KECVUBSHNRZJTL-HNIQDJCDSA-N. The full InChI is InChI=1S/C23H29N3O5.CH4/c1-16(27)21(23(29)25-30)24-22(28)19-6-4-17(5-7-19)18-8-10-20(11-9-18)31-15-14-26-12-2-3-13-26;/h4-11,16,21,27,30H,2-3,12-15H2,1H3,(H,24,28)(H,25,29);1H4/t16-,21+;/m1./s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;methane?
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;methane has a molecular weight of 443.54 g/mol, XLogP of 2.45, 9 rotatable bonds, 4 hydrogen bond donors, and 6 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-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;methane is sourced from PubChem (CID 159107919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).