(2R,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carbonyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid

C56H58N4O11 — CID 102356536

IUPAC(2R,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carbonyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid
SMILES[N-]=[N+]=NC[C@H]1O[C@@H](C(=O)NC[C@H]2O[C@@H](C(=O)O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C56H58N4O11/c57-60-59-32-46-48(65-34-40-21-9-2-10-22-40)49(66-35-41-23-11-3-12-24-41)51(68-37-43-27-15-5-16-28-43)53(70-46)55(61)58-31-45-47(64-33-39-19-7-1-8-20-39)50(67-36-42-25-13-4-14-26-42)52(54(71-45)56(62)63)69-38-44-29-17-6-18-30-44/h1-30,45-54H,31-38H2,(H,58,61)(H,62,63)/t45-,46-,47-,48-,49+,50+,51-,52-,53-,54-/m1/s1
InChIKeyHLGKEPWWBIRSPN-IPCGEZBZSA-N
MW963.10 g/mol
LogP8.54
Rot. Bonds24

About (2R,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carbonyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid

(2R,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carbonyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid (PubChem CID 102356536) has the molecular formula C56H58N4O11 and a molecular weight of 963.10 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carbonyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carbonyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid
PubChem CID102356536
Molecular FormulaC56H58N4O11
Molecular Weight963.10 g/mol
Exact Mass962.41
IUPAC Name(2R,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carbonyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid
SMILES[N-]=[N+]=NC[C@H]1O[C@@H](C(=O)NC[C@H]2O[C@@H](C(=O)O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C56H58N4O11/c57-60-59-32-46-48(65-34-40-21-9-2-10-22-40)49(66-35-41-23-11-3-12-24-41)51(68-37-43-27-15-5-16-28-43)53(70-46)55(61)58-31-45-47(64-33-39-19-7-1-8-20-39)50(67-36-42-25-13-4-14-26-42)52(54(71-45)56(62)63)69-38-44-29-17-6-18-30-44/h1-30,45-54H,31-38H2,(H,58,61)(H,62,63)/t45-,46-,47-,48-,49+,50+,51-,52-,53-,54-/m1/s1
InChIKeyHLGKEPWWBIRSPN-IPCGEZBZSA-N
XLogP8.54
TPSA189.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.10
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

Analyze (2R,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carbonyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid with MolForge

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Related Compounds

2-(azidomethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 22088767
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 46894843
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
(2S,3S,4R,5S,6S)-6-[(1S)-1-azidoethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid
CID 16748968
(2S,3S,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid
CID 56606677
(2R,3R,4R,5R,6R)-5-azido-2-(azidomethyl)-6-chloro-3,4-bis(phenylmethoxy)oxane
CID 154149684
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 102456606
N-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]acetamide
CID 155415771
tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate
CID 102331957
(2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol
CID 11263308
2-(azidomethyl)-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 3702907
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate
CID 11181802

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carbonyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carbonyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid (CID 102356536) is (2R,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carbonyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carbonyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carbonyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid is [N-]=[N+]=NC[C@H]1O[C@@H](C(=O)NC[C@H]2O[C@@H](C(=O)O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carbonyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid?
The InChIKey is HLGKEPWWBIRSPN-IPCGEZBZSA-N. The full InChI is InChI=1S/C56H58N4O11/c57-60-59-32-46-48(65-34-40-21-9-2-10-22-40)49(66-35-41-23-11-3-12-24-41)51(68-37-43-27-15-5-16-28-43)53(70-46)55(61)58-31-45-47(64-33-39-19-7-1-8-20-39)50(67-36-42-25-13-4-14-26-42)52(54(71-45)56(62)63)69-38-44-29-17-6-18-30-44/h1-30,45-54H,31-38H2,(H,58,61)(H,62,63)/t45-,46-,47-,48-,49+,50+,51-,52-,53-,54-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carbonyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid?
(2R,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carbonyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid has a molecular weight of 963.10 g/mol, XLogP of 8.54, 24 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carbonyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 102356536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).