N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide

C21H20N4O5S — CID 59626777

IUPACN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide
SMILESCS(=O)(=O)Nc1cccc(C#CC#Cc2ccc(C(=O)N[C@@H](CN)C(=O)NO)cc2)c1
InChIInChI=1S/C21H20N4O5S/c1-31(29,30)25-18-8-4-7-16(13-18)6-3-2-5-15-9-11-17(12-10-15)20(26)23-19(14-22)21(27)24-28/h4,7-13,19,25,28H,14,22H2,1H3,(H,23,26)(H,24,27)/t19-/m0/s1
InChIKeyGIWDVWSPICZYML-IBGZPJMESA-N
MW440.48 g/mol
LogP0.02
Rot. Bonds6

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide (PubChem CID 59626777) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide
PubChem CID59626777
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide
SMILESCS(=O)(=O)Nc1cccc(C#CC#Cc2ccc(C(=O)N[C@@H](CN)C(=O)NO)cc2)c1
InChIInChI=1S/C21H20N4O5S/c1-31(29,30)25-18-8-4-7-16(13-18)6-3-2-5-15-9-11-17(12-10-15)20(26)23-19(14-22)21(27)24-28/h4,7-13,19,25,28H,14,22H2,1H3,(H,23,26)(H,24,27)/t19-/m0/s1
InChIKeyGIWDVWSPICZYML-IBGZPJMESA-N
XLogP0.02
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 50.02
H-Bond Donors ≤ 55
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,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide;methane
CID 158980278
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[3-(ethylamino)phenyl]ethynyl]benzamide
CID 59697248
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 59698091
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[(2-anilinoacetyl)amino]phenyl]buta-1,3-diynyl]benzamide
CID 59697250
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-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide
CID 59697204
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(2-methylpropylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide
CID 59697824
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(2-fluoroanilino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide
CID 59697217
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-pyrazin-2-ylbuta-1,3-diynyl)benzamide
CID 59697777
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-[4-[4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]buta-1,3-diynyl]benzamide;methane
CID 157354583
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(aminomethyl)phenyl]buta-1,3-diynyl]benzamide
CID 58343432

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide?
The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide (CID 59626777) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide?
The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide is CS(=O)(=O)Nc1cccc(C#CC#Cc2ccc(C(=O)N[C@@H](CN)C(=O)NO)cc2)c1.
What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide?
The InChIKey is GIWDVWSPICZYML-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-31(29,30)25-18-8-4-7-16(13-18)6-3-2-5-15-9-11-17(12-10-15)20(26)23-19(14-22)21(27)24-28/h4,7-13,19,25,28H,14,22H2,1H3,(H,23,26)(H,24,27)/t19-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide?
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide has a molecular weight of 440.48 g/mol, XLogP of 0.02, 6 rotatable bonds, 5 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-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide is sourced from PubChem (CID 59626777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).