benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-phenylmethoxyethyl]-N-benzylcarbamate

C35H40N10O6 — CID 167266551

IUPACbenzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-phenylmethoxyethyl]-N-benzylcarbamate
SMILES[N-]=[N+]=NC1CC[C@@H]([C@@H](COCc2ccccc2)N(Cc2ccccc2)C(=O)OCc2ccccc2)OC1C1C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@H](O)[C@H]1O
InChIInChI=1S/C35H40N10O6/c36-42-39-26-16-17-30(51-34(26)31-27(40-43-37)18-28(41-44-38)32(46)33(31)47)29(22-49-20-24-12-6-2-7-13-24)45(19-23-10-4-1-5-11-23)35(48)50-21-25-14-8-3-9-15-25/h1-15,26-34,46-47H,16-22H2/t26?,27?,28?,29-,30+,31?,32+,33+,34?/m1/s1
InChIKeyLQODZCTYLUYMQD-ZLPIEKOWSA-N
MW696.77 g/mol
LogP6.74
Rot. Bonds14

About benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-phenylmethoxyethyl]-N-benzylcarbamate

benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-phenylmethoxyethyl]-N-benzylcarbamate (PubChem CID 167266551) has the molecular formula C35H40N10O6 and a molecular weight of 696.77 g/mol. Its IUPAC name is benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-phenylmethoxyethyl]-N-benzylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-phenylmethoxyethyl]-N-benzylcarbamate
PubChem CID167266551
Molecular FormulaC35H40N10O6
Molecular Weight696.77 g/mol
Exact Mass696.31
IUPAC Namebenzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-phenylmethoxyethyl]-N-benzylcarbamate
SMILES[N-]=[N+]=NC1CC[C@@H]([C@@H](COCc2ccccc2)N(Cc2ccccc2)C(=O)OCc2ccccc2)OC1C1C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@H](O)[C@H]1O
InChIInChI=1S/C35H40N10O6/c36-42-39-26-16-17-30(51-34(26)31-27(40-43-37)18-28(41-44-38)32(46)33(31)47)29(22-49-20-24-12-6-2-7-13-24)45(19-23-10-4-1-5-11-23)35(48)50-21-25-14-8-3-9-15-25/h1-15,26-34,46-47H,16-22H2/t26?,27?,28?,29-,30+,31?,32+,33+,34?/m1/s1
InChIKeyLQODZCTYLUYMQD-ZLPIEKOWSA-N
XLogP6.74
TPSA234.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.77
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(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 N-[(1R)-1-[(2S)-5-azido-6-[(1R,2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate
CID 167266388
benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate
CID 167266421
[(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate
CID 167267430
benzyl N-[1-(5-azido-6-methyloxan-2-yl)propyl]-N-benzylcarbamate
CID 167630590
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
CID 167542985
[2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate
CID 166506811
benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate
CID 167546569
[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(1S,2R,5R)-2-azido-5-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]cyclohexyl]oxy-2-hydroxycyclohexyl] acetate
CID 166506753
benzyl N-[1-[5-azido-6-[4,6-diazido-2-[4-[3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
CID 166506760
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-phenylmethoxyethyl]-N-benzylcarbamate?
The IUPAC name of benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-phenylmethoxyethyl]-N-benzylcarbamate (CID 167266551) is benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-phenylmethoxyethyl]-N-benzylcarbamate.
What is the SMILES notation for benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-phenylmethoxyethyl]-N-benzylcarbamate?
The canonical SMILES for benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-phenylmethoxyethyl]-N-benzylcarbamate is [N-]=[N+]=NC1CC[C@@H]([C@@H](COCc2ccccc2)N(Cc2ccccc2)C(=O)OCc2ccccc2)OC1C1C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@H](O)[C@H]1O.
What is the InChIKey of benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-phenylmethoxyethyl]-N-benzylcarbamate?
The InChIKey is LQODZCTYLUYMQD-ZLPIEKOWSA-N. The full InChI is InChI=1S/C35H40N10O6/c36-42-39-26-16-17-30(51-34(26)31-27(40-43-37)18-28(41-44-38)32(46)33(31)47)29(22-49-20-24-12-6-2-7-13-24)45(19-23-10-4-1-5-11-23)35(48)50-21-25-14-8-3-9-15-25/h1-15,26-34,46-47H,16-22H2/t26?,27?,28?,29-,30+,31?,32+,33+,34?/m1/s1.
What are the key properties of benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-phenylmethoxyethyl]-N-benzylcarbamate?
benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-phenylmethoxyethyl]-N-benzylcarbamate has a molecular weight of 696.77 g/mol, XLogP of 6.74, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-phenylmethoxyethyl]-N-benzylcarbamate is sourced from PubChem (CID 167266551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).