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

C27H30N2O6 — CID 22093770

IUPACN-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenoxyphenyl)benzamide
SMILESCOCOC[C@H](C[C@H](C)C(=O)NO)NC(=O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C27H30N2O6/c1-19(26(30)29-32)16-23(17-34-18-33-2)28-27(31)22-10-8-20(9-11-22)21-12-14-25(15-13-21)35-24-6-4-3-5-7-24/h3-15,19,23,32H,16-18H2,1-2H3,(H,28,31)(H,29,30)/t19-,23-/m0/s1
InChIKeyTYPGMOKWOGLBDX-CVDCTZTESA-N
MW478.55 g/mol
LogP4.40
Rot. Bonds12

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

N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenoxyphenyl)benzamide (PubChem CID 22093770) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenoxyphenyl)benzamide
PubChem CID22093770
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC NameN-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenoxyphenyl)benzamide
SMILESCOCOC[C@H](C[C@H](C)C(=O)NO)NC(=O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C27H30N2O6/c1-19(26(30)29-32)16-23(17-34-18-33-2)28-27(31)22-10-8-20(9-11-22)21-12-14-25(15-13-21)35-24-6-4-3-5-7-24/h3-15,19,23,32H,16-18H2,1-2H3,(H,28,31)(H,29,30)/t19-,23-/m0/s1
InChIKeyTYPGMOKWOGLBDX-CVDCTZTESA-N
XLogP4.40
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide
CID 18468411
N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(3-hydroxyphenoxy)benzamide
CID 18468383
N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)hexan-2-yl]-4-phenoxybenzamide
CID 22093716
4-(1-benzofuran-2-yl)-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide
CID 59901643
N-[(2S,4S)-1-(ethoxymethoxy)-5-(2-methoxypropan-2-yloxyamino)-4-methyl-5-oxopentan-2-yl]-4-phenoxybenzamide
CID 86593853
N-[(2S,4S)-5-amino-1-(ethoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-phenoxybenzamide
CID 142214641
N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide
CID 22093757
N-[1-(ethoxymethoxy)-6-hydroxy-4-methyl-5-oxohexan-2-yl]-4-phenoxybenzamide
CID 157080911
4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide
CID 22093737
4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide
CID 18468439
N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[2-(4-imidazol-1-ylphenyl)ethynyl]benzamide
CID 59901565
N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide
CID 22093743

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenoxyphenyl)benzamide?
The IUPAC name of N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenoxyphenyl)benzamide (CID 22093770) is N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenoxyphenyl)benzamide.
What is the SMILES notation for N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenoxyphenyl)benzamide?
The canonical SMILES for N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenoxyphenyl)benzamide is COCOC[C@H](C[C@H](C)C(=O)NO)NC(=O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenoxyphenyl)benzamide?
The InChIKey is TYPGMOKWOGLBDX-CVDCTZTESA-N. The full InChI is InChI=1S/C27H30N2O6/c1-19(26(30)29-32)16-23(17-34-18-33-2)28-27(31)22-10-8-20(9-11-22)21-12-14-25(15-13-21)35-24-6-4-3-5-7-24/h3-15,19,23,32H,16-18H2,1-2H3,(H,28,31)(H,29,30)/t19-,23-/m0/s1.
What are the key properties of N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenoxyphenyl)benzamide?
N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenoxyphenyl)benzamide has a molecular weight of 478.55 g/mol, XLogP of 4.40, 12 rotatable bonds, 3 hydrogen bond donors, and 6 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-(4-phenoxyphenyl)benzamide is sourced from PubChem (CID 22093770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).