benzyl N-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate

C21H24N4O4 — CID 164844023

IUPACbenzyl N-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate
SMILES[N-]=[N+]=N[C@H]1CC[C@@H](CN(Cc2ccccc2)C(=O)OCc2ccccc2)O[C@@H]1O
InChIInChI=1S/C21H24N4O4/c22-24-23-19-12-11-18(29-20(19)26)14-25(13-16-7-3-1-4-8-16)21(27)28-15-17-9-5-2-6-10-17/h1-10,18-20,26H,11-15H2/t18-,19-,20-/m0/s1
InChIKeyGRYHSZZXAKGDGJ-UFYCRDLUSA-N
MW396.45 g/mol
LogP4.00
Rot. Bonds7

About benzyl N-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate

benzyl N-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate (PubChem CID 164844023) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is benzyl N-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate.

Molecular Properties

Compound Namebenzyl N-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate
PubChem CID164844023
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Namebenzyl N-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate
SMILES[N-]=[N+]=N[C@H]1CC[C@@H](CN(Cc2ccccc2)C(=O)OCc2ccccc2)O[C@@H]1O
InChIInChI=1S/C21H24N4O4/c22-24-23-19-12-11-18(29-20(19)26)14-25(13-16-7-3-1-4-8-16)21(27)28-15-17-9-5-2-6-10-17/h1-10,18-20,26H,11-15H2/t18-,19-,20-/m0/s1
InChIKeyGRYHSZZXAKGDGJ-UFYCRDLUSA-N
XLogP4.00
TPSA107.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

benzyl N-[[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]methyl]-N-benzylcarbamate
CID 168793344
benzyl N-[[(2S)-5-azido-6-[(1R,2S,3S,5S,6R)-4-azido-2,3,5-trihydroxy-6-methylcyclohexyl]oxan-2-yl]methyl]-N-benzylcarbamate
CID 139575414
benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2S,3R,4R,5S,6R)-2,4-diazido-3,5,6-trihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate;[(1S,2R,3S,4S,5R,6R)-3,4-diacetyloxy-2,6-diazido-5-hydroxycyclohexyl] acetate
CID 167657077
[2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate
CID 166506872
[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxyoxan-3-yl] acetate
CID 150310039
[(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate
CID 167266812
benzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate
CID 169173217
2-[(1S,2R,3S,4S,5R,6S)-3-acetyloxy-2,6-diazido-5-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-4-hydroxycyclohexyl]acetic acid
CID 175781432
benzyl N-[1-(5-azido-6-methyloxan-2-yl)propyl]-N-benzylcarbamate
CID 167630590
[[(1R)-1-[(2S)-5-azido-6-hydroxyoxan-2-yl]ethyl]-benzylamino] benzoate
CID 170200341
benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
CID 167266438
benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate
CID 124635222

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate?
The IUPAC name of benzyl N-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate (CID 164844023) is benzyl N-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate.
What is the SMILES notation for benzyl N-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate?
The canonical SMILES for benzyl N-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate is [N-]=[N+]=N[C@H]1CC[C@@H](CN(Cc2ccccc2)C(=O)OCc2ccccc2)O[C@@H]1O.
What is the InChIKey of benzyl N-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate?
The InChIKey is GRYHSZZXAKGDGJ-UFYCRDLUSA-N. The full InChI is InChI=1S/C21H24N4O4/c22-24-23-19-12-11-18(29-20(19)26)14-25(13-16-7-3-1-4-8-16)21(27)28-15-17-9-5-2-6-10-17/h1-10,18-20,26H,11-15H2/t18-,19-,20-/m0/s1.
What are the key properties of benzyl N-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate?
benzyl N-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate has a molecular weight of 396.45 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate is sourced from PubChem (CID 164844023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).