N-[(2R,3R,4S,5R,6R)-5-acetamido-3-azido-2-(azidomethyl)-6-phenylmethoxyoxan-4-yl]benzamide

C22H24N8O4 — CID 92842695

IUPACN-[(2R,3R,4S,5R,6R)-5-acetamido-3-azido-2-(azidomethyl)-6-phenylmethoxyoxan-4-yl]benzamide
SMILESCC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CN=[N+]=[N-])[C@H](N=[N+]=[N-])[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C22H24N8O4/c1-14(31)26-20-19(27-21(32)16-10-6-3-7-11-16)18(28-30-24)17(12-25-29-23)34-22(20)33-13-15-8-4-2-5-9-15/h2-11,17-20,22H,12-13H2,1H3,(H,26,31)(H,27,32)/t17-,18+,19-,20-,22-/m1/s1
InChIKeySPFNVFAVFSPQCN-AIYVTKCESA-N
MW464.49 g/mol
LogP3.22
Rot. Bonds9

About N-[(2R,3R,4S,5R,6R)-5-acetamido-3-azido-2-(azidomethyl)-6-phenylmethoxyoxan-4-yl]benzamide

N-[(2R,3R,4S,5R,6R)-5-acetamido-3-azido-2-(azidomethyl)-6-phenylmethoxyoxan-4-yl]benzamide (PubChem CID 92842695) has the molecular formula C22H24N8O4 and a molecular weight of 464.49 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R,6R)-5-acetamido-3-azido-2-(azidomethyl)-6-phenylmethoxyoxan-4-yl]benzamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R,6R)-5-acetamido-3-azido-2-(azidomethyl)-6-phenylmethoxyoxan-4-yl]benzamide
PubChem CID92842695
Molecular FormulaC22H24N8O4
Molecular Weight464.49 g/mol
Exact Mass464.19
IUPAC NameN-[(2R,3R,4S,5R,6R)-5-acetamido-3-azido-2-(azidomethyl)-6-phenylmethoxyoxan-4-yl]benzamide
SMILESCC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CN=[N+]=[N-])[C@H](N=[N+]=[N-])[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C22H24N8O4/c1-14(31)26-20-19(27-21(32)16-10-6-3-7-11-16)18(28-30-24)17(12-25-29-23)34-22(20)33-13-15-8-4-2-5-9-15/h2-11,17-20,22H,12-13H2,1H3,(H,26,31)(H,27,32)/t17-,18+,19-,20-,22-/m1/s1
InChIKeySPFNVFAVFSPQCN-AIYVTKCESA-N
XLogP3.22
TPSA174.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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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Related Compounds

N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400
[4-azido-2-(azidomethyl)-5-benzamido-6-methoxyoxan-3-yl] methanesulfonate
CID 4264128
N-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide
CID 54246589
N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 23266984
[(2R,3S,4R,5R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
CID 101051897
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 46894843
[(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 124801836
[(2R,3R,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 14238633
[(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
CID 132520647

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R,6R)-5-acetamido-3-azido-2-(azidomethyl)-6-phenylmethoxyoxan-4-yl]benzamide?
The IUPAC name of N-[(2R,3R,4S,5R,6R)-5-acetamido-3-azido-2-(azidomethyl)-6-phenylmethoxyoxan-4-yl]benzamide (CID 92842695) is N-[(2R,3R,4S,5R,6R)-5-acetamido-3-azido-2-(azidomethyl)-6-phenylmethoxyoxan-4-yl]benzamide.
What is the SMILES notation for N-[(2R,3R,4S,5R,6R)-5-acetamido-3-azido-2-(azidomethyl)-6-phenylmethoxyoxan-4-yl]benzamide?
The canonical SMILES for N-[(2R,3R,4S,5R,6R)-5-acetamido-3-azido-2-(azidomethyl)-6-phenylmethoxyoxan-4-yl]benzamide is CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CN=[N+]=[N-])[C@H](N=[N+]=[N-])[C@H]1NC(=O)c1ccccc1.
What is the InChIKey of N-[(2R,3R,4S,5R,6R)-5-acetamido-3-azido-2-(azidomethyl)-6-phenylmethoxyoxan-4-yl]benzamide?
The InChIKey is SPFNVFAVFSPQCN-AIYVTKCESA-N. The full InChI is InChI=1S/C22H24N8O4/c1-14(31)26-20-19(27-21(32)16-10-6-3-7-11-16)18(28-30-24)17(12-25-29-23)34-22(20)33-13-15-8-4-2-5-9-15/h2-11,17-20,22H,12-13H2,1H3,(H,26,31)(H,27,32)/t17-,18+,19-,20-,22-/m1/s1.
What are the key properties of N-[(2R,3R,4S,5R,6R)-5-acetamido-3-azido-2-(azidomethyl)-6-phenylmethoxyoxan-4-yl]benzamide?
N-[(2R,3R,4S,5R,6R)-5-acetamido-3-azido-2-(azidomethyl)-6-phenylmethoxyoxan-4-yl]benzamide has a molecular weight of 464.49 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R,6R)-5-acetamido-3-azido-2-(azidomethyl)-6-phenylmethoxyoxan-4-yl]benzamide is sourced from PubChem (CID 92842695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).