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

C27H28N4O3 — CID 59697830

IUPACN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[(3-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide
SMILESCc1cccc(CNCc2ccc(C#Cc3ccc(C(=O)N[C@@H](CN)C(=O)NO)cc3)cc2)c1
InChIInChI=1S/C27H28N4O3/c1-19-3-2-4-23(15-19)18-29-17-22-9-7-20(8-10-22)5-6-21-11-13-24(14-12-21)26(32)30-25(16-28)27(33)31-34/h2-4,7-15,25,29,34H,16-18,28H2,1H3,(H,30,32)(H,31,33)/t25-/m0/s1
InChIKeyVVRXETHEKACDPA-VWLOTQADSA-N
MW456.55 g/mol
LogP2.25
Rot. Bonds8

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[(3-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide (PubChem CID 59697830) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[(3-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[(3-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide
PubChem CID59697830
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[(3-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide
SMILESCc1cccc(CNCc2ccc(C#Cc3ccc(C(=O)N[C@@H](CN)C(=O)NO)cc3)cc2)c1
InChIInChI=1S/C27H28N4O3/c1-19-3-2-4-23(15-19)18-29-17-22-9-7-20(8-10-22)5-6-21-11-13-24(14-12-21)26(32)30-25(16-28)27(33)31-34/h2-4,7-15,25,29,34H,16-18,28H2,1H3,(H,30,32)(H,31,33)/t25-/m0/s1
InChIKeyVVRXETHEKACDPA-VWLOTQADSA-N
XLogP2.25
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.25
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide
CID 59697204
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-[2-(4-methylphenyl)ethynyl]benzamide;methane
CID 159738618
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
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide
CID 59698263
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(4-methylsulfonylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide
CID 59697345
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[3-(ethylamino)phenyl]ethynyl]benzamide
CID 59697248
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide;methane
CID 159689200
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]benzamide
CID 87310386
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-[2-(4-methylphenyl)ethyl]benzamide;methane
CID 157286348
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]buta-1,3-diynyl]benzamide;methane
CID 157354583

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[(3-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide?
The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[(3-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide (CID 59697830) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[(3-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[(3-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[(3-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide is Cc1cccc(CNCc2ccc(C#Cc3ccc(C(=O)N[C@@H](CN)C(=O)NO)cc3)cc2)c1.
What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[(3-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide?
The InChIKey is VVRXETHEKACDPA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-19-3-2-4-23(15-19)18-29-17-22-9-7-20(8-10-22)5-6-21-11-13-24(14-12-21)26(32)30-25(16-28)27(33)31-34/h2-4,7-15,25,29,34H,16-18,28H2,1H3,(H,30,32)(H,31,33)/t25-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[(3-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide?
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[(3-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide has a molecular weight of 456.55 g/mol, XLogP of 2.25, 8 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-[2-[4-[[(3-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide is sourced from PubChem (CID 59697830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).