4-[(4,6-dibenzhydryloxy-1,4-oxazin-3-yl)methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide

C42H41N3O8 — CID 175054237

IUPAC4-[(4,6-dibenzhydryloxy-1,4-oxazin-3-yl)methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(OCC2=COC(OC(c3ccccc3)c3ccccc3)=CN2OC(c2ccccc2)c2ccccc2)cc1)C(O)NO
InChIInChI=1S/C42H41N3O8/c1-29(46)38(42(48)44-49)43-41(47)34-22-24-36(25-23-34)50-27-35-28-51-37(52-39(30-14-6-2-7-15-30)31-16-8-3-9-17-31)26-45(35)53-40(32-18-10-4-11-19-32)33-20-12-5-13-21-33/h2-26,28-29,38-40,42,44,46,48-49H,27H2,1H3,(H,43,47)/t29-,38+,42?/m1/s1
InChIKeyGMXSKNNOALJRAU-PWUMAZPOSA-N
MW715.80 g/mol
LogP6.34
Rot. Bonds16

About 4-[(4,6-dibenzhydryloxy-1,4-oxazin-3-yl)methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide

4-[(4,6-dibenzhydryloxy-1,4-oxazin-3-yl)methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide (PubChem CID 175054237) has the molecular formula C42H41N3O8 and a molecular weight of 715.80 g/mol. Its IUPAC name is 4-[(4,6-dibenzhydryloxy-1,4-oxazin-3-yl)methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(4,6-dibenzhydryloxy-1,4-oxazin-3-yl)methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide
PubChem CID175054237
Molecular FormulaC42H41N3O8
Molecular Weight715.80 g/mol
Exact Mass715.29
IUPAC Name4-[(4,6-dibenzhydryloxy-1,4-oxazin-3-yl)methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(OCC2=COC(OC(c3ccccc3)c3ccccc3)=CN2OC(c2ccccc2)c2ccccc2)cc1)C(O)NO
InChIInChI=1S/C42H41N3O8/c1-29(46)38(42(48)44-49)43-41(47)34-22-24-36(25-23-34)50-27-35-28-51-37(52-39(30-14-6-2-7-15-30)31-16-8-3-9-17-31)26-45(35)53-40(32-18-10-4-11-19-32)33-20-12-5-13-21-33/h2-26,28-29,38-40,42,44,46,48-49H,27H2,1H3,(H,43,47)/t29-,38+,42?/m1/s1
InChIKeyGMXSKNNOALJRAU-PWUMAZPOSA-N
XLogP6.34
TPSA141.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.80
LogP ≤ 56.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide
CID 175055151
4-(phenoxymethyl)-N-(1-phenylethyl)benzamide
CID 112759831
N-[(2R)-3-methylbutan-2-yl]-4-(phenoxymethyl)benzamide
CID 41380086
2-[[(1R)-1-phenylethyl]amino]-1-(4-phenylmethoxyphenyl)propan-1-one
CID 69303198
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-4-phenylmethoxybenzamide
CID 8937208
N-methyl-4-phenylmethoxybenzamide
CID 2996745
[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl] acetate
CID 690409
4-[(4-methyl-1,2,5-thiadiazol-3-yl)methoxy]-N-(1-phenylethyl)benzamide
CID 75767617
(3R)-3-phenyl-3-[(4-propan-2-yloxybenzoyl)amino]propanoic acid
CID 40514082
N-[(1S)-1-phenylpropyl]-4-propan-2-yloxybenzamide
CID 28632520
N-butan-2-yl-4-(2-phenoxyethoxy)benzamide
CID 17137407
4-(phenoxymethyl)-N-[(1R)-1-pyridin-3-ylethyl]benzamide
CID 39952477

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dibenzhydryloxy-1,4-oxazin-3-yl)methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide?
The IUPAC name of 4-[(4,6-dibenzhydryloxy-1,4-oxazin-3-yl)methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide (CID 175054237) is 4-[(4,6-dibenzhydryloxy-1,4-oxazin-3-yl)methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide.
What is the SMILES notation for 4-[(4,6-dibenzhydryloxy-1,4-oxazin-3-yl)methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide?
The canonical SMILES for 4-[(4,6-dibenzhydryloxy-1,4-oxazin-3-yl)methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(OCC2=COC(OC(c3ccccc3)c3ccccc3)=CN2OC(c2ccccc2)c2ccccc2)cc1)C(O)NO.
What is the InChIKey of 4-[(4,6-dibenzhydryloxy-1,4-oxazin-3-yl)methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide?
The InChIKey is GMXSKNNOALJRAU-PWUMAZPOSA-N. The full InChI is InChI=1S/C42H41N3O8/c1-29(46)38(42(48)44-49)43-41(47)34-22-24-36(25-23-34)50-27-35-28-51-37(52-39(30-14-6-2-7-15-30)31-16-8-3-9-17-31)26-45(35)53-40(32-18-10-4-11-19-32)33-20-12-5-13-21-33/h2-26,28-29,38-40,42,44,46,48-49H,27H2,1H3,(H,43,47)/t29-,38+,42?/m1/s1.
What are the key properties of 4-[(4,6-dibenzhydryloxy-1,4-oxazin-3-yl)methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide?
4-[(4,6-dibenzhydryloxy-1,4-oxazin-3-yl)methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide has a molecular weight of 715.80 g/mol, XLogP of 6.34, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dibenzhydryloxy-1,4-oxazin-3-yl)methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide is sourced from PubChem (CID 175054237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).