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

C28H33FN10O6 — CID 164843966

IUPACbenzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
SMILES[N-]=[N+]=NC1CC[C@@H]([C@@H](CF)N(Cc2ccccc2)C(=O)OCc2ccccc2)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C28H33FN10O6/c29-14-22(39(15-17-7-3-1-4-8-17)28(42)43-16-18-9-5-2-6-10-18)23-12-11-19(33-36-30)27(44-23)45-26-21(35-38-32)13-20(34-37-31)24(40)25(26)41/h1-10,19-27,40-41H,11-16H2/t19?,20-,21+,22-,23+,24+,25-,26-,27-/m1/s1
InChIKeyQRQAYOHATLZKLV-NSKPLLGSSA-N
MW624.63 g/mol
LogP5.22
Rot. Bonds12

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

benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate (PubChem CID 164843966) has the molecular formula C28H33FN10O6 and a molecular weight of 624.63 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
PubChem CID164843966
Molecular FormulaC28H33FN10O6
Molecular Weight624.63 g/mol
Exact Mass624.26
IUPAC Namebenzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
SMILES[N-]=[N+]=NC1CC[C@@H]([C@@H](CF)N(Cc2ccccc2)C(=O)OCc2ccccc2)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C28H33FN10O6/c29-14-22(39(15-17-7-3-1-4-8-17)28(42)43-16-18-9-5-2-6-10-18)23-12-11-19(33-36-30)27(44-23)45-26-21(35-38-32)13-20(34-37-31)24(40)25(26)41/h1-10,19-27,40-41H,11-16H2/t19?,20-,21+,22-,23+,24+,25-,26-,27-/m1/s1
InChIKeyQRQAYOHATLZKLV-NSKPLLGSSA-N
XLogP5.22
TPSA234.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.63
LogP ≤ 55.22
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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate?
The IUPAC name of benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate (CID 164843966) is benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate?
The canonical SMILES for benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate is [N-]=[N+]=NC1CC[C@@H]([C@@H](CF)N(Cc2ccccc2)C(=O)OCc2ccccc2)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]1N=[N+]=[N-].
What is the InChIKey of benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate?
The InChIKey is QRQAYOHATLZKLV-NSKPLLGSSA-N. The full InChI is InChI=1S/C28H33FN10O6/c29-14-22(39(15-17-7-3-1-4-8-17)28(42)43-16-18-9-5-2-6-10-18)23-12-11-19(33-36-30)27(44-23)45-26-21(35-38-32)13-20(34-37-31)24(40)25(26)41/h1-10,19-27,40-41H,11-16H2/t19?,20-,21+,22-,23+,24+,25-,26-,27-/m1/s1.
What are the key properties of benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate?
benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate has a molecular weight of 624.63 g/mol, XLogP of 5.22, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate is sourced from PubChem (CID 164843966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).