N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide

C22H27N5O4 — CID 87199890

IUPACN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide
SMILESNC[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CN3CCCC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C22H27N5O4/c23-13-19(22(30)26-31)25-21(29)17-5-3-15(4-6-17)16-7-9-18(10-8-16)24-20(28)14-27-11-1-2-12-27/h3-10,19,31H,1-2,11-14,23H2,(H,24,28)(H,25,29)(H,26,30)/t19-/m0/s1
InChIKeyTUIYSBVJIDUYCV-IBGZPJMESA-N
MW425.49 g/mol
LogP0.95
Rot. Bonds8

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide (PubChem CID 87199890) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide
PubChem CID87199890
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide
SMILESNC[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CN3CCCC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C22H27N5O4/c23-13-19(22(30)26-31)25-21(29)17-5-3-15(4-6-17)16-7-9-18(10-8-16)24-20(28)14-27-11-1-2-12-27/h3-10,19,31H,1-2,11-14,23H2,(H,24,28)(H,25,29)(H,26,30)/t19-/m0/s1
InChIKeyTUIYSBVJIDUYCV-IBGZPJMESA-N
XLogP0.95
TPSA136.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 50.95
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'}

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Related Compounds

4-[4-[(2-aminoacetyl)amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide
CID 87199616
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-(cyclooctylamino)acetyl]amino]phenyl]benzamide
CID 87199743
4-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide
CID 87199611
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]phenyl]benzamide
CID 87199550
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-(piperidin-4-ylamino)acetyl]amino]phenyl]benzamide
CID 88587362
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]phenyl]benzamide
CID 87199619
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(azepan-1-yl)-3-pyridinyl]benzamide
CID 87199955
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]benzamide
CID 89141214
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(4-methylsulfanylphenyl)methylamino]acetyl]amino]phenyl]benzamide
CID 87199657
4-[2-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697713
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide
CID 59697153
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide
CID 87310318

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide?
The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide (CID 87199890) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide?
The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide is NC[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CN3CCCC3)cc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide?
The InChIKey is TUIYSBVJIDUYCV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O4/c23-13-19(22(30)26-31)25-21(29)17-5-3-15(4-6-17)16-7-9-18(10-8-16)24-20(28)14-27-11-1-2-12-27/h3-10,19,31H,1-2,11-14,23H2,(H,24,28)(H,25,29)(H,26,30)/t19-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide?
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide has a molecular weight of 425.49 g/mol, XLogP of 0.95, 8 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-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide is sourced from PubChem (CID 87199890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).