N-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

C35H42N4O12 — CID 71562246

IUPACN-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
SMILES[N-]=[N+]=NCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3ccc(Oc4ccccc4)cc3)[C@H]2O)[C@H](O)[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C35H42N4O12/c36-39-37-16-7-17-46-34-27(38-33(45)22-8-3-1-4-9-22)29(43)31(26(19-41)50-34)51-35-30(44)32(28(42)25(18-40)49-35)47-20-21-12-14-24(15-13-21)48-23-10-5-2-6-11-23/h1-6,8-15,25-32,34-35,40-44H,7,16-20H2,(H,38,45)/t25-,26-,27-,28+,29-,30-,31-,32+,34-,35+/m1/s1
InChIKeyDMKMBVXEHQBTGT-OKBDKMGCSA-N
MW710.74 g/mol
LogP1.78
Rot. Bonds16

About N-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

N-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide (PubChem CID 71562246) has the molecular formula C35H42N4O12 and a molecular weight of 710.74 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
PubChem CID71562246
Molecular FormulaC35H42N4O12
Molecular Weight710.74 g/mol
Exact Mass710.28
IUPAC NameN-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
SMILES[N-]=[N+]=NCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3ccc(Oc4ccccc4)cc3)[C@H]2O)[C@H](O)[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C35H42N4O12/c36-39-37-16-7-17-46-34-27(38-33(45)22-8-3-1-4-9-22)29(43)31(26(19-41)50-34)51-35-30(44)32(28(42)25(18-40)49-35)47-20-21-12-14-24(15-13-21)48-23-10-5-2-6-11-23/h1-6,8-15,25-32,34-35,40-44H,7,16-20H2,(H,38,45)/t25-,26-,27-,28+,29-,30-,31-,32+,34-,35+/m1/s1
InChIKeyDMKMBVXEHQBTGT-OKBDKMGCSA-N
XLogP1.78
TPSA234.39 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.74
LogP ≤ 51.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide (CID 71562246) is N-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide is [N-]=[N+]=NCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3ccc(Oc4ccccc4)cc3)[C@H]2O)[C@H](O)[C@H]1NC(=O)c1ccccc1.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
The InChIKey is DMKMBVXEHQBTGT-OKBDKMGCSA-N. The full InChI is InChI=1S/C35H42N4O12/c36-39-37-16-7-17-46-34-27(38-33(45)22-8-3-1-4-9-22)29(43)31(26(19-41)50-34)51-35-30(44)32(28(42)25(18-40)49-35)47-20-21-12-14-24(15-13-21)48-23-10-5-2-6-11-23/h1-6,8-15,25-32,34-35,40-44H,7,16-20H2,(H,38,45)/t25-,26-,27-,28+,29-,30-,31-,32+,34-,35+/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
N-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide has a molecular weight of 710.74 g/mol, XLogP of 1.78, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide is sourced from PubChem (CID 71562246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).