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

C22H28N4O3 — CID 87199719

IUPACN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(cyclopentylamino)methyl]phenyl]benzamide
SMILESNC[C@H](NC(=O)c1ccc(-c2ccc(CNC3CCCC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C22H28N4O3/c23-13-20(22(28)26-29)25-21(27)18-11-9-17(10-12-18)16-7-5-15(6-8-16)14-24-19-3-1-2-4-19/h5-12,19-20,24,29H,1-4,13-14,23H2,(H,25,27)(H,26,28)/t20-/m0/s1
InChIKeyWLSNINPATNPNEJ-FQEVSTJZSA-N
MW396.49 g/mol
LogP1.95
Rot. Bonds8

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(cyclopentylamino)methyl]phenyl]benzamide (PubChem CID 87199719) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(cyclopentylamino)methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(cyclopentylamino)methyl]phenyl]benzamide
PubChem CID87199719
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(cyclopentylamino)methyl]phenyl]benzamide
SMILESNC[C@H](NC(=O)c1ccc(-c2ccc(CNC3CCCC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C22H28N4O3/c23-13-20(22(28)26-29)25-21(27)18-11-9-17(10-12-18)16-7-5-15(6-8-16)14-24-19-3-1-2-4-19/h5-12,19-20,24,29H,1-4,13-14,23H2,(H,25,27)(H,26,28)/t20-/m0/s1
InChIKeyWLSNINPATNPNEJ-FQEVSTJZSA-N
XLogP1.95
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.95
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'}

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Related Compounds

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-(cyclooctylamino)acetyl]amino]phenyl]benzamide
CID 87199743
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-[4-[[2-(piperidin-4-ylamino)acetyl]amino]phenyl]benzamide
CID 88587362
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide
CID 59697796
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-[2-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]ethynyl]benzamide;methane
CID 161333177
4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698068
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-[6-(azepan-1-yl)-3-pyridinyl]benzamide
CID 87199955
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-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide
CID 87199890
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(piperidin-3-ylmethylamino)methyl]phenyl]ethynyl]benzamide
CID 59697654

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(cyclopentylamino)methyl]phenyl]benzamide?
The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(cyclopentylamino)methyl]phenyl]benzamide (CID 87199719) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(cyclopentylamino)methyl]phenyl]benzamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(cyclopentylamino)methyl]phenyl]benzamide?
The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(cyclopentylamino)methyl]phenyl]benzamide is NC[C@H](NC(=O)c1ccc(-c2ccc(CNC3CCCC3)cc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(cyclopentylamino)methyl]phenyl]benzamide?
The InChIKey is WLSNINPATNPNEJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N4O3/c23-13-20(22(28)26-29)25-21(27)18-11-9-17(10-12-18)16-7-5-15(6-8-16)14-24-19-3-1-2-4-19/h5-12,19-20,24,29H,1-4,13-14,23H2,(H,25,27)(H,26,28)/t20-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(cyclopentylamino)methyl]phenyl]benzamide?
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(cyclopentylamino)methyl]phenyl]benzamide has a molecular weight of 396.49 g/mol, XLogP of 1.95, 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-[4-[(cyclopentylamino)methyl]phenyl]benzamide is sourced from PubChem (CID 87199719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).