N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]benzamide

C24H25FN4O3 — CID 87310386

IUPACN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]benzamide
SMILESNC[C@H](NC(=O)c1ccc(-c2ccc(CNCc3ccc(F)cc3)cc2)cc1)C(=O)NO
InChIInChI=1S/C24H25FN4O3/c25-21-11-3-17(4-12-21)15-27-14-16-1-5-18(6-2-16)19-7-9-20(10-8-19)23(30)28-22(13-26)24(31)29-32/h1-12,22,27,32H,13-15,26H2,(H,28,30)(H,29,31)/t22-/m0/s1
InChIKeyKKJRDOZDEPSLAC-QFIPXVFZSA-N
MW436.49 g/mol
LogP2.35
Rot. Bonds9

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]benzamide

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]benzamide (PubChem CID 87310386) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]benzamide
PubChem CID87310386
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]benzamide
SMILESNC[C@H](NC(=O)c1ccc(-c2ccc(CNCc3ccc(F)cc3)cc2)cc1)C(=O)NO
InChIInChI=1S/C24H25FN4O3/c25-21-11-3-17(4-12-21)15-27-14-16-1-5-18(6-2-16)19-7-9-20(10-8-19)23(30)28-22(13-26)24(31)29-32/h1-12,22,27,32H,13-15,26H2,(H,28,30)(H,29,31)/t22-/m0/s1
InChIKeyKKJRDOZDEPSLAC-QFIPXVFZSA-N
XLogP2.35
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.35
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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(cyclopentylamino)methyl]phenyl]benzamide
CID 87199719
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(4-methylsulfanylphenyl)methylamino]acetyl]amino]phenyl]benzamide
CID 87199657
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane
CID 158240610
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide;methane
CID 157286348
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(2-methylpropylamino)methyl]phenyl]ethynyl]benzamide
CID 59697703
4-[4-[(2-aminoacetyl)amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide
CID 87199616
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide
CID 87310318
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[(3-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide
CID 59697830
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(2-fluoroethylamino)methyl]phenyl]benzamide
CID 122494434
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(piperidin-3-ylmethylamino)methyl]phenyl]ethynyl]benzamide
CID 59697654
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane
CID 162207015
(2S)-3-amino-N-hydroxy-2-[(4-phenylphenyl)methylamino]propanamide
CID 59697068

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]benzamide?
The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]benzamide (CID 87310386) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]benzamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]benzamide?
The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]benzamide is NC[C@H](NC(=O)c1ccc(-c2ccc(CNCc3ccc(F)cc3)cc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]benzamide?
The InChIKey is KKJRDOZDEPSLAC-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25FN4O3/c25-21-11-3-17(4-12-21)15-27-14-16-1-5-18(6-2-16)19-7-9-20(10-8-19)23(30)28-22(13-26)24(31)29-32/h1-12,22,27,32H,13-15,26H2,(H,28,30)(H,29,31)/t22-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]benzamide?
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]benzamide has a molecular weight of 436.49 g/mol, XLogP of 2.35, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]benzamide is sourced from PubChem (CID 87310386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).