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

C29H31N5O3 — CID 59697625

IUPACN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]ethynyl]benzamide
SMILESNC[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C29H31N5O3/c30-20-27(29(36)32-37)31-28(35)25-14-12-23(13-15-25)7-6-22-8-10-24(11-9-22)21-33-16-18-34(19-17-33)26-4-2-1-3-5-26/h1-5,8-15,27,37H,16-21,30H2,(H,31,35)(H,32,36)/t27-/m0/s1
InChIKeyLEMDZAVKINTFNI-MHZLTWQESA-N
MW497.60 g/mol
LogP1.97
Rot. Bonds7

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]ethynyl]benzamide (PubChem CID 59697625) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]ethynyl]benzamide
PubChem CID59697625
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]ethynyl]benzamide
SMILESNC[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C29H31N5O3/c30-20-27(29(36)32-37)31-28(35)25-14-12-23(13-15-25)7-6-22-8-10-24(11-9-22)21-33-16-18-34(19-17-33)26-4-2-1-3-5-26/h1-5,8-15,27,37H,16-21,30H2,(H,31,35)(H,32,36)/t27-/m0/s1
InChIKeyLEMDZAVKINTFNI-MHZLTWQESA-N
XLogP1.97
TPSA110.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 51.97
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide
CID 59697153
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 58342566
N-methyl-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1364206
N-[(2R)-butan-2-yl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1362793
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-(4-methylphenyl)ethynyl]benzamide;methane
CID 159738618
N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59417115
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(2-methylpropylamino)methyl]phenyl]ethynyl]benzamide
CID 59697703
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 59698091
N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87684440
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[(3-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide
CID 59697830
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide
CID 59697796
N-[2-(hydroxyamino)-1-(1-hydroxycyclopropyl)-2-oxoethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59417338

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]ethynyl]benzamide?
The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]ethynyl]benzamide (CID 59697625) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]ethynyl]benzamide is NC[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]ethynyl]benzamide?
The InChIKey is LEMDZAVKINTFNI-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31N5O3/c30-20-27(29(36)32-37)31-28(35)25-14-12-23(13-15-25)7-6-22-8-10-24(11-9-22)21-33-16-18-34(19-17-33)26-4-2-1-3-5-26/h1-5,8-15,27,37H,16-21,30H2,(H,31,35)(H,32,36)/t27-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]ethynyl]benzamide?
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]ethynyl]benzamide has a molecular weight of 497.60 g/mol, XLogP of 1.97, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]ethynyl]benzamide is sourced from PubChem (CID 59697625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).