benzyl N-[(1R)-1-[(2S,5S,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-5-hydroxyoxan-2-yl]ethyl]carbamate

C21H29N7O7 — CID 164843833

IUPACbenzyl N-[(1R)-1-[(2S,5S,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-5-hydroxyoxan-2-yl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OCc1ccccc1)[C@@H]1CC[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])O1
InChIInChI=1S/C21H29N7O7/c1-11(24-21(32)33-10-12-5-3-2-4-6-12)16-8-7-15(29)20(34-16)35-19-14(26-28-23)9-13(25-27-22)17(30)18(19)31/h2-6,11,13-20,29-31H,7-10H2,1H3,(H,24,32)/t11-,13-,14+,15+,16+,17+,18-,19-,20-/m1/s1
InChIKeyOJTBSGIUVMQSCI-UVAVNTRNSA-N
MW491.51 g/mol
LogP2.04
Rot. Bonds8

About benzyl N-[(1R)-1-[(2S,5S,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-5-hydroxyoxan-2-yl]ethyl]carbamate

benzyl N-[(1R)-1-[(2S,5S,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-5-hydroxyoxan-2-yl]ethyl]carbamate (PubChem CID 164843833) has the molecular formula C21H29N7O7 and a molecular weight of 491.51 g/mol. Its IUPAC name is benzyl N-[(1R)-1-[(2S,5S,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-5-hydroxyoxan-2-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-1-[(2S,5S,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-5-hydroxyoxan-2-yl]ethyl]carbamate
PubChem CID164843833
Molecular FormulaC21H29N7O7
Molecular Weight491.51 g/mol
Exact Mass491.21
IUPAC Namebenzyl N-[(1R)-1-[(2S,5S,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-5-hydroxyoxan-2-yl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OCc1ccccc1)[C@@H]1CC[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])O1
InChIInChI=1S/C21H29N7O7/c1-11(24-21(32)33-10-12-5-3-2-4-6-12)16-8-7-15(29)20(34-16)35-19-14(26-28-23)9-13(25-27-22)17(30)18(19)31/h2-6,11,13-20,29-31H,7-10H2,1H3,(H,24,32)/t11-,13-,14+,15+,16+,17+,18-,19-,20-/m1/s1
InChIKeyOJTBSGIUVMQSCI-UVAVNTRNSA-N
XLogP2.04
TPSA215.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 52.04
H-Bond Donors ≤ 54
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'}

Analyze benzyl N-[(1R)-1-[(2S,5S,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-5-hydroxyoxan-2-yl]ethyl]carbamate with MolForge

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Related Compounds

[2-(2,3-diacetyloxy-4,6-diazidocyclohexyl)oxy-6-[1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate
CID 166506857
[(2R,3R,6S)-2-[(1R,2S,3S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxy-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate
CID 167266783
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
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxycyclohexane-1,2-diol
CID 167588805
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
benzyl N-[[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]methyl]-N-benzylcarbamate
CID 168793344
[(6S)-3-methyl-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-2-yl] acetate
CID 167610114
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate
CID 164843841
[2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate
CID 166506811
benzyl N-(3-azido-4-hydroxycyclohexyl)carbamate
CID 171775824
benzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate
CID 169173217
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-1-[(2S,5S,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-5-hydroxyoxan-2-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[(1R)-1-[(2S,5S,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-5-hydroxyoxan-2-yl]ethyl]carbamate (CID 164843833) is benzyl N-[(1R)-1-[(2S,5S,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-5-hydroxyoxan-2-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-1-[(2S,5S,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-5-hydroxyoxan-2-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[(1R)-1-[(2S,5S,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-5-hydroxyoxan-2-yl]ethyl]carbamate is C[C@@H](NC(=O)OCc1ccccc1)[C@@H]1CC[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])O1.
What is the InChIKey of benzyl N-[(1R)-1-[(2S,5S,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-5-hydroxyoxan-2-yl]ethyl]carbamate?
The InChIKey is OJTBSGIUVMQSCI-UVAVNTRNSA-N. The full InChI is InChI=1S/C21H29N7O7/c1-11(24-21(32)33-10-12-5-3-2-4-6-12)16-8-7-15(29)20(34-16)35-19-14(26-28-23)9-13(25-27-22)17(30)18(19)31/h2-6,11,13-20,29-31H,7-10H2,1H3,(H,24,32)/t11-,13-,14+,15+,16+,17+,18-,19-,20-/m1/s1.
What are the key properties of benzyl N-[(1R)-1-[(2S,5S,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-5-hydroxyoxan-2-yl]ethyl]carbamate?
benzyl N-[(1R)-1-[(2S,5S,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-5-hydroxyoxan-2-yl]ethyl]carbamate has a molecular weight of 491.51 g/mol, XLogP of 2.04, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-1-[(2S,5S,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-5-hydroxyoxan-2-yl]ethyl]carbamate is sourced from PubChem (CID 164843833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).