N-[(2S)-1-(cyclopentyloxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-5-oxopent-3-en-1-ynyl]benzamide

C22H26N2O4 — CID 146262771

IUPACN-[(2S)-1-(cyclopentyloxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-5-oxopent-3-en-1-ynyl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C#C/C=C/C=O)cc1)C(=O)NOC1CCCC1
InChIInChI=1S/C22H26N2O4/c1-16(2)20(22(27)24-28-19-9-5-6-10-19)23-21(26)18-13-11-17(12-14-18)8-4-3-7-15-25/h3,7,11-16,19-20H,5-6,9-10H2,1-2H3,(H,23,26)(H,24,27)/b7-3+/t20-/m0/s1
InChIKeyPKICVABUHOCCMU-BEGIUABZSA-N
MW382.46 g/mol
LogP2.54
Rot. Bonds7

About N-[(2S)-1-(cyclopentyloxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-5-oxopent-3-en-1-ynyl]benzamide

N-[(2S)-1-(cyclopentyloxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-5-oxopent-3-en-1-ynyl]benzamide (PubChem CID 146262771) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[(2S)-1-(cyclopentyloxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-5-oxopent-3-en-1-ynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclopentyloxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-5-oxopent-3-en-1-ynyl]benzamide
PubChem CID146262771
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC NameN-[(2S)-1-(cyclopentyloxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-5-oxopent-3-en-1-ynyl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C#C/C=C/C=O)cc1)C(=O)NOC1CCCC1
InChIInChI=1S/C22H26N2O4/c1-16(2)20(22(27)24-28-19-9-5-6-10-19)23-21(26)18-13-11-17(12-14-18)8-4-3-7-15-25/h3,7,11-16,19-20H,5-6,9-10H2,1-2H3,(H,23,26)(H,24,27)/b7-3+/t20-/m0/s1
InChIKeyPKICVABUHOCCMU-BEGIUABZSA-N
XLogP2.54
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

2-acetamido-N-cyclopentyloxy-3-methylbutanamide
CID 83202845
N-[1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide
CID 59417030
N-cyclopentyloxy-2,3-dimethylbutanamide
CID 83202498
methyl (2S,3R)-2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]amino]-3-hydroxybutanoate
CID 59417429
N-[(2R)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 26918649
4-tert-butyl-N-[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9208945
4-[2-[4-[(2-bromoacetyl)amino]phenyl]ethynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 59697899
N-cyclopentyloxy-4-(propan-2-yloxymethyl)benzamide
CID 83201776
4-tert-butyl-N-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2094670
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide
CID 59417244
4-[4-(6-chloro-3-pyridinyl)buta-1,3-diynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 59697721
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide
CID 59417356

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclopentyloxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-5-oxopent-3-en-1-ynyl]benzamide?
The IUPAC name of N-[(2S)-1-(cyclopentyloxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-5-oxopent-3-en-1-ynyl]benzamide (CID 146262771) is N-[(2S)-1-(cyclopentyloxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-5-oxopent-3-en-1-ynyl]benzamide.
What is the SMILES notation for N-[(2S)-1-(cyclopentyloxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-5-oxopent-3-en-1-ynyl]benzamide?
The canonical SMILES for N-[(2S)-1-(cyclopentyloxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-5-oxopent-3-en-1-ynyl]benzamide is CC(C)[C@H](NC(=O)c1ccc(C#C/C=C/C=O)cc1)C(=O)NOC1CCCC1.
What is the InChIKey of N-[(2S)-1-(cyclopentyloxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-5-oxopent-3-en-1-ynyl]benzamide?
The InChIKey is PKICVABUHOCCMU-BEGIUABZSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-16(2)20(22(27)24-28-19-9-5-6-10-19)23-21(26)18-13-11-17(12-14-18)8-4-3-7-15-25/h3,7,11-16,19-20H,5-6,9-10H2,1-2H3,(H,23,26)(H,24,27)/b7-3+/t20-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclopentyloxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-5-oxopent-3-en-1-ynyl]benzamide?
N-[(2S)-1-(cyclopentyloxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-5-oxopent-3-en-1-ynyl]benzamide has a molecular weight of 382.46 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclopentyloxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-5-oxopent-3-en-1-ynyl]benzamide is sourced from PubChem (CID 146262771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).