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

C24H28N4O3 — CID 59697153

IUPACN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide
SMILESNC[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCCCC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C24H28N4O3/c25-16-22(24(30)27-31)26-23(29)21-12-10-19(11-13-21)5-4-18-6-8-20(9-7-18)17-28-14-2-1-3-15-28/h6-13,22,31H,1-3,14-17,25H2,(H,26,29)(H,27,30)/t22-/m0/s1
InChIKeyXYHONYFQKMOPBL-QFIPXVFZSA-N
MW420.51 g/mol
LogP1.63
Rot. Bonds6

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide (PubChem CID 59697153) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide
PubChem CID59697153
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide
SMILESNC[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCCCC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C24H28N4O3/c25-16-22(24(30)27-31)26-23(29)21-12-10-19(11-13-21)5-4-18-6-8-20(9-7-18)17-28-14-2-1-3-15-28/h6-13,22,31H,1-3,14-17,25H2,(H,26,29)(H,27,30)/t22-/m0/s1
InChIKeyXYHONYFQKMOPBL-QFIPXVFZSA-N
XLogP1.63
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.63
H-Bond Donors ≤ 54
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'}, {'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-[(4-phenylpiperazin-1-yl)methyl]phenyl]ethynyl]benzamide
CID 59697625
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide
CID 59697796
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 58342566
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-(4-methylphenyl)ethynyl]benzamide;methane
CID 159738618
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,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-(hydroxyamino)-2-oxoethoxy]phenyl]ethynyl]benzamide
CID 59697340
2-[[4-(azepan-1-ylmethyl)benzoyl]amino]butanedioic acid
CID 119062464
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide
CID 87199890
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)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]benzamide
CID 59417412

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide?
The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide (CID 59697153) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide is NC[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCCCC3)cc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide?
The InChIKey is XYHONYFQKMOPBL-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28N4O3/c25-16-22(24(30)27-31)26-23(29)21-12-10-19(11-13-21)5-4-18-6-8-20(9-7-18)17-28-14-2-1-3-15-28/h6-13,22,31H,1-3,14-17,25H2,(H,26,29)(H,27,30)/t22-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide?
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide has a molecular weight of 420.51 g/mol, XLogP of 1.63, 6 rotatable bonds, 4 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-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide is sourced from PubChem (CID 59697153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).