benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate

C40H51FN16O12 — CID 164843978

IUPACbenzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
SMILES[N-]=[N+]=NC[C@@H]1C[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]3O[C@H]3O[C@H]([C@@H](CF)N(Cc4ccccc4)C(=O)OCc4ccccc4)CC[C@H]3N=[N+]=[N-])O[C@@H]2CO)[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]1O
InChIInChI=1S/C40H51FN16O12/c41-15-26(57(17-20-7-3-1-4-8-20)40(63)64-19-21-9-5-2-6-10-21)27-12-11-23(48-53-43)38(66-27)68-35-25(50-55-45)14-24(49-54-44)32(60)37(35)69-39-34(62)36(29(18-58)67-39)65-28-13-22(16-47-52-42)31(59)33(61)30(28)51-56-46/h1-10,22-39,58-62H,11-19H2/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33+,34+,35+,36+,37+,38+,39-/m0/s1
InChIKeyPYJAWJBQCLHRQH-FXTXKWQNSA-N
MW966.95 g/mol
LogP4.80
Rot. Bonds20

About benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate

benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate (PubChem CID 164843978) has the molecular formula C40H51FN16O12 and a molecular weight of 966.95 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
PubChem CID164843978
Molecular FormulaC40H51FN16O12
Molecular Weight966.95 g/mol
Exact Mass966.39
IUPAC Namebenzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
SMILES[N-]=[N+]=NC[C@@H]1C[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]3O[C@H]3O[C@H]([C@@H](CF)N(Cc4ccccc4)C(=O)OCc4ccccc4)CC[C@H]3N=[N+]=[N-])O[C@@H]2CO)[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]1O
InChIInChI=1S/C40H51FN16O12/c41-15-26(57(17-20-7-3-1-4-8-20)40(63)64-19-21-9-5-2-6-10-21)27-12-11-23(48-53-43)38(66-27)68-35-25(50-55-45)14-24(49-54-44)32(60)37(35)69-39-34(62)36(29(18-58)67-39)65-28-13-22(16-47-52-42)31(59)33(61)30(28)51-56-46/h1-10,22-39,58-62H,11-19H2/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33+,34+,35+,36+,37+,38+,39-/m0/s1
InChIKeyPYJAWJBQCLHRQH-FXTXKWQNSA-N
XLogP4.80
TPSA420.64 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.95
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate?
The IUPAC name of benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate (CID 164843978) is benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate?
The canonical SMILES for benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate is [N-]=[N+]=NC[C@@H]1C[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]3O[C@H]3O[C@H]([C@@H](CF)N(Cc4ccccc4)C(=O)OCc4ccccc4)CC[C@H]3N=[N+]=[N-])O[C@@H]2CO)[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]1O.
What is the InChIKey of benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate?
The InChIKey is PYJAWJBQCLHRQH-FXTXKWQNSA-N. The full InChI is InChI=1S/C40H51FN16O12/c41-15-26(57(17-20-7-3-1-4-8-20)40(63)64-19-21-9-5-2-6-10-21)27-12-11-23(48-53-43)38(66-27)68-35-25(50-55-45)14-24(49-54-44)32(60)37(35)69-39-34(62)36(29(18-58)67-39)65-28-13-22(16-47-52-42)31(59)33(61)30(28)51-56-46/h1-10,22-39,58-62H,11-19H2/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33+,34+,35+,36+,37+,38+,39-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate?
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate has a molecular weight of 966.95 g/mol, XLogP of 4.80, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate is sourced from PubChem (CID 164843978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).