4-(hydroxyamino)-N-[[(2S,5R,6R)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]benzamide

C29H32N2O6 — CID 156566892

IUPAC4-(hydroxyamino)-N-[[(2S,5R,6R)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CC2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C2O1)c1ccc(NO)cc1
InChIInChI=1S/C29H32N2O6/c32-29(22-11-13-23(31-33)14-12-22)30-16-24-15-25-28(36-24)27(35-18-21-9-5-2-6-10-21)26(37-25)19-34-17-20-7-3-1-4-8-20/h1-14,24-28,31,33H,15-19H2,(H,30,32)/t24-,25?,26+,27+,28?/m0/s1
InChIKeyKQPFHRFIADXWQE-ZIDKEBONSA-N
MW504.58 g/mol
LogP3.94
Rot. Bonds11

About 4-(hydroxyamino)-N-[[(2S,5R,6R)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]benzamide

4-(hydroxyamino)-N-[[(2S,5R,6R)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]benzamide (PubChem CID 156566892) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is 4-(hydroxyamino)-N-[[(2S,5R,6R)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(hydroxyamino)-N-[[(2S,5R,6R)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]benzamide
PubChem CID156566892
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Name4-(hydroxyamino)-N-[[(2S,5R,6R)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CC2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C2O1)c1ccc(NO)cc1
InChIInChI=1S/C29H32N2O6/c32-29(22-11-13-23(31-33)14-12-22)30-16-24-15-25-28(36-24)27(35-18-21-9-5-2-6-10-21)26(37-25)19-34-17-20-7-3-1-4-8-20/h1-14,24-28,31,33H,15-19H2,(H,30,32)/t24-,25?,26+,27+,28?/m0/s1
InChIKeyKQPFHRFIADXWQE-ZIDKEBONSA-N
XLogP3.94
TPSA98.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(hydroxyamino)-N-[[(2S,5R,6R)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]benzamide with MolForge

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Related Compounds

N-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzamide
CID 132990345
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-7-phenylmethoxy-2-[(propan-2-ylcarbamoylamino)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 2-phenylacetate
CID 11191494
(1S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane
CID 15318553
[2-(aminomethyl)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methanol
CID 73236465
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
CID 164669346
[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylphosphonic acid
CID 90358087
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
N-[(2R,3S,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 124526322

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxyamino)-N-[[(2S,5R,6R)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]benzamide?
The IUPAC name of 4-(hydroxyamino)-N-[[(2S,5R,6R)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]benzamide (CID 156566892) is 4-(hydroxyamino)-N-[[(2S,5R,6R)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-(hydroxyamino)-N-[[(2S,5R,6R)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]benzamide?
The canonical SMILES for 4-(hydroxyamino)-N-[[(2S,5R,6R)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]benzamide is O=C(NC[C@@H]1CC2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C2O1)c1ccc(NO)cc1.
What is the InChIKey of 4-(hydroxyamino)-N-[[(2S,5R,6R)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]benzamide?
The InChIKey is KQPFHRFIADXWQE-ZIDKEBONSA-N. The full InChI is InChI=1S/C29H32N2O6/c32-29(22-11-13-23(31-33)14-12-22)30-16-24-15-25-28(36-24)27(35-18-21-9-5-2-6-10-21)26(37-25)19-34-17-20-7-3-1-4-8-20/h1-14,24-28,31,33H,15-19H2,(H,30,32)/t24-,25?,26+,27+,28?/m0/s1.
What are the key properties of 4-(hydroxyamino)-N-[[(2S,5R,6R)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]benzamide?
4-(hydroxyamino)-N-[[(2S,5R,6R)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]benzamide has a molecular weight of 504.58 g/mol, XLogP of 3.94, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxyamino)-N-[[(2S,5R,6R)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]benzamide is sourced from PubChem (CID 156566892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).