4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(2R)-3-ethylsulfinyl-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

C24H28N4O5S — CID 87199372

IUPAC4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(2R)-3-ethylsulfinyl-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESCCS(=O)C(C)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)[C@H](C)N)cc2)cc1)C(=O)NO
InChIInChI=1S/C24H28N4O5S/c1-4-34(33)16(3)21(24(31)28-32)27-23(30)19-11-7-17(8-12-19)5-6-18-9-13-20(14-10-18)26-22(29)15(2)25/h7-16,21,32H,4,25H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t15-,16?,21-,34?/m0/s1
InChIKeyJEUWZTRUWPUKPW-DMOWYTDISA-N
MW484.58 g/mol
LogP1.13
Rot. Bonds8

About 4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(2R)-3-ethylsulfinyl-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(2R)-3-ethylsulfinyl-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 87199372) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is 4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(2R)-3-ethylsulfinyl-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(2R)-3-ethylsulfinyl-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
PubChem CID87199372
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(2R)-3-ethylsulfinyl-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESCCS(=O)C(C)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)[C@H](C)N)cc2)cc1)C(=O)NO
InChIInChI=1S/C24H28N4O5S/c1-4-34(33)16(3)21(24(31)28-32)27-23(30)19-11-7-17(8-12-19)5-6-18-9-13-20(14-10-18)26-22(29)15(2)25/h7-16,21,32H,4,25H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t15-,16?,21-,34?/m0/s1
InChIKeyJEUWZTRUWPUKPW-DMOWYTDISA-N
XLogP1.13
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 51.13
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

4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342663
4-[2-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 159026636
4-[2-[4-[[2-[ethyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 158664575
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[methyl(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide
CID 59697182
4-[[(2R)-2-aminopropanoyl]amino]-N-methylbenzamide
CID 78972443
4-[2-[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343019
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide
CID 58343351
4-(2-aminopropanoylamino)-N-ethylbenzamide
CID 43712262
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(pentylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane
CID 157476708
4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene
CID 171510052
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 25165077
N-[1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide
CID 59417030

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(2R)-3-ethylsulfinyl-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(2R)-3-ethylsulfinyl-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 87199372) is 4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(2R)-3-ethylsulfinyl-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(2R)-3-ethylsulfinyl-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(2R)-3-ethylsulfinyl-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is CCS(=O)C(C)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)[C@H](C)N)cc2)cc1)C(=O)NO.
What is the InChIKey of 4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(2R)-3-ethylsulfinyl-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The InChIKey is JEUWZTRUWPUKPW-DMOWYTDISA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-4-34(33)16(3)21(24(31)28-32)27-23(30)19-11-7-17(8-12-19)5-6-18-9-13-20(14-10-18)26-22(29)15(2)25/h7-16,21,32H,4,25H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t15-,16?,21-,34?/m0/s1.
What are the key properties of 4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(2R)-3-ethylsulfinyl-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(2R)-3-ethylsulfinyl-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 484.58 g/mol, XLogP of 1.13, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(2R)-3-ethylsulfinyl-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 87199372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).