N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[2-(4-imidazol-1-ylphenyl)ethynyl]benzamide

C26H28N4O5 — CID 59901565

IUPACN-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[2-(4-imidazol-1-ylphenyl)ethynyl]benzamide
SMILESCOCOC[C@H](C[C@H](C)C(=O)NO)NC(=O)c1ccc(C#Cc2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C26H28N4O5/c1-19(25(31)29-33)15-23(16-35-18-34-2)28-26(32)22-9-5-20(6-10-22)3-4-21-7-11-24(12-8-21)30-14-13-27-17-30/h5-14,17,19,23,33H,15-16,18H2,1-2H3,(H,28,32)(H,29,31)/t19-,23-/m0/s1
InChIKeyIMGFXRVRYZOBST-CVDCTZTESA-N
MW476.53 g/mol
LogP2.52
Rot. Bonds10

About N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[2-(4-imidazol-1-ylphenyl)ethynyl]benzamide

N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[2-(4-imidazol-1-ylphenyl)ethynyl]benzamide (PubChem CID 59901565) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[2-(4-imidazol-1-ylphenyl)ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[2-(4-imidazol-1-ylphenyl)ethynyl]benzamide
PubChem CID59901565
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC NameN-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[2-(4-imidazol-1-ylphenyl)ethynyl]benzamide
SMILESCOCOC[C@H](C[C@H](C)C(=O)NO)NC(=O)c1ccc(C#Cc2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C26H28N4O5/c1-19(25(31)29-33)15-23(16-35-18-34-2)28-26(32)22-9-5-20(6-10-22)3-4-21-7-11-24(12-8-21)30-14-13-27-17-30/h5-14,17,19,23,33H,15-16,18H2,1-2H3,(H,28,32)(H,29,31)/t19-,23-/m0/s1
InChIKeyIMGFXRVRYZOBST-CVDCTZTESA-N
XLogP2.52
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide
CID 22093757
4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide
CID 18468439
N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide
CID 18468411
N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenoxyphenyl)benzamide
CID 22093770
N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(3-hydroxyphenoxy)benzamide
CID 18468383
4-(1-benzofuran-2-yl)-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide
CID 59901643
4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide
CID 22093737
4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide
CID 22093924
N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide
CID 22093743
4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide
CID 22093921
methyl 3-cyclopropyl-3-[(4-imidazol-1-ylbenzoyl)amino]propanoate
CID 71973763
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-imidazol-1-ylbenzamide
CID 31533466

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[2-(4-imidazol-1-ylphenyl)ethynyl]benzamide?
The IUPAC name of N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[2-(4-imidazol-1-ylphenyl)ethynyl]benzamide (CID 59901565) is N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[2-(4-imidazol-1-ylphenyl)ethynyl]benzamide.
What is the SMILES notation for N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[2-(4-imidazol-1-ylphenyl)ethynyl]benzamide?
The canonical SMILES for N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[2-(4-imidazol-1-ylphenyl)ethynyl]benzamide is COCOC[C@H](C[C@H](C)C(=O)NO)NC(=O)c1ccc(C#Cc2ccc(-n3ccnc3)cc2)cc1.
What is the InChIKey of N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[2-(4-imidazol-1-ylphenyl)ethynyl]benzamide?
The InChIKey is IMGFXRVRYZOBST-CVDCTZTESA-N. The full InChI is InChI=1S/C26H28N4O5/c1-19(25(31)29-33)15-23(16-35-18-34-2)28-26(32)22-9-5-20(6-10-22)3-4-21-7-11-24(12-8-21)30-14-13-27-17-30/h5-14,17,19,23,33H,15-16,18H2,1-2H3,(H,28,32)(H,29,31)/t19-,23-/m0/s1.
What are the key properties of N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[2-(4-imidazol-1-ylphenyl)ethynyl]benzamide?
N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[2-(4-imidazol-1-ylphenyl)ethynyl]benzamide has a molecular weight of 476.53 g/mol, XLogP of 2.52, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[2-(4-imidazol-1-ylphenyl)ethynyl]benzamide is sourced from PubChem (CID 59901565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).