N-[(2R,3R,4S,5R,6R)-5-acetamido-2-(azidomethyl)-4,6-bis(4-methoxyphenoxy)oxan-3-yl]acetamide

C24H29N5O7 — CID 118040551

IUPACN-[(2R,3R,4S,5R,6R)-5-acetamido-2-(azidomethyl)-4,6-bis(4-methoxyphenoxy)oxan-3-yl]acetamide
SMILESCOc1ccc(O[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](NC(C)=O)[C@H](Oc3ccc(OC)cc3)[C@H]2NC(C)=O)cc1
InChIInChI=1S/C24H29N5O7/c1-14(30)27-21-20(13-26-29-25)36-24(35-19-11-7-17(33-4)8-12-19)22(28-15(2)31)23(21)34-18-9-5-16(32-3)6-10-18/h5-12,20-24H,13H2,1-4H3,(H,27,30)(H,28,31)/t20-,21-,22-,23+,24+/m1/s1
InChIKeyWWLJUNOVZAFRLX-VDLPQLTJSA-N
MW499.52 g/mol
LogP2.57
Rot. Bonds10

About N-[(2R,3R,4S,5R,6R)-5-acetamido-2-(azidomethyl)-4,6-bis(4-methoxyphenoxy)oxan-3-yl]acetamide

N-[(2R,3R,4S,5R,6R)-5-acetamido-2-(azidomethyl)-4,6-bis(4-methoxyphenoxy)oxan-3-yl]acetamide (PubChem CID 118040551) has the molecular formula C24H29N5O7 and a molecular weight of 499.52 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R,6R)-5-acetamido-2-(azidomethyl)-4,6-bis(4-methoxyphenoxy)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R,6R)-5-acetamido-2-(azidomethyl)-4,6-bis(4-methoxyphenoxy)oxan-3-yl]acetamide
PubChem CID118040551
Molecular FormulaC24H29N5O7
Molecular Weight499.52 g/mol
Exact Mass499.21
IUPAC NameN-[(2R,3R,4S,5R,6R)-5-acetamido-2-(azidomethyl)-4,6-bis(4-methoxyphenoxy)oxan-3-yl]acetamide
SMILESCOc1ccc(O[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](NC(C)=O)[C@H](Oc3ccc(OC)cc3)[C@H]2NC(C)=O)cc1
InChIInChI=1S/C24H29N5O7/c1-14(30)27-21-20(13-26-29-25)36-24(35-19-11-7-17(33-4)8-12-19)22(28-15(2)31)23(21)34-18-9-5-16(32-3)6-10-18/h5-12,20-24H,13H2,1-4H3,(H,27,30)(H,28,31)/t20-,21-,22-,23+,24+/m1/s1
InChIKeyWWLJUNOVZAFRLX-VDLPQLTJSA-N
XLogP2.57
TPSA153.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[(2R,3R,4S,5R,6R)-3,5-diacetamido-2-(azidomethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate
CID 118040299
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894255
N-[(2S,3S,4S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 118040289
N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 42631742
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363
[(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl] sulfate
CID 58658706
N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
[5-acetamido-4-acetyloxy-6-(4-methoxyphenoxy)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 59863604

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R,6R)-5-acetamido-2-(azidomethyl)-4,6-bis(4-methoxyphenoxy)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4S,5R,6R)-5-acetamido-2-(azidomethyl)-4,6-bis(4-methoxyphenoxy)oxan-3-yl]acetamide (CID 118040551) is N-[(2R,3R,4S,5R,6R)-5-acetamido-2-(azidomethyl)-4,6-bis(4-methoxyphenoxy)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4S,5R,6R)-5-acetamido-2-(azidomethyl)-4,6-bis(4-methoxyphenoxy)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4S,5R,6R)-5-acetamido-2-(azidomethyl)-4,6-bis(4-methoxyphenoxy)oxan-3-yl]acetamide is COc1ccc(O[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](NC(C)=O)[C@H](Oc3ccc(OC)cc3)[C@H]2NC(C)=O)cc1.
What is the InChIKey of N-[(2R,3R,4S,5R,6R)-5-acetamido-2-(azidomethyl)-4,6-bis(4-methoxyphenoxy)oxan-3-yl]acetamide?
The InChIKey is WWLJUNOVZAFRLX-VDLPQLTJSA-N. The full InChI is InChI=1S/C24H29N5O7/c1-14(30)27-21-20(13-26-29-25)36-24(35-19-11-7-17(33-4)8-12-19)22(28-15(2)31)23(21)34-18-9-5-16(32-3)6-10-18/h5-12,20-24H,13H2,1-4H3,(H,27,30)(H,28,31)/t20-,21-,22-,23+,24+/m1/s1.
What are the key properties of N-[(2R,3R,4S,5R,6R)-5-acetamido-2-(azidomethyl)-4,6-bis(4-methoxyphenoxy)oxan-3-yl]acetamide?
N-[(2R,3R,4S,5R,6R)-5-acetamido-2-(azidomethyl)-4,6-bis(4-methoxyphenoxy)oxan-3-yl]acetamide has a molecular weight of 499.52 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R,6R)-5-acetamido-2-(azidomethyl)-4,6-bis(4-methoxyphenoxy)oxan-3-yl]acetamide is sourced from PubChem (CID 118040551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).