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

C28H33FN10O6 — CID 151636596

IUPACbenzyl 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
SMILES[N-]=[N+]=N[C@H]1C[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H]([C@@H](CF)N(Cc2ccccc2)C(=O)OCc2ccccc2)CC[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-BWSYCYESSA-N
MW624.63 g/mol
LogP5.22
Rot. Bonds12

About 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

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 (PubChem CID 151636596) has the molecular formula C28H33FN10O6 and a molecular weight of 624.63 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]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-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
PubChem CID151636596
Molecular FormulaC28H33FN10O6
Molecular Weight624.63 g/mol
Exact Mass624.26
IUPAC Namebenzyl 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
SMILES[N-]=[N+]=N[C@H]1C[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H]([C@@H](CF)N(Cc2ccccc2)C(=O)OCc2ccccc2)CC[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-BWSYCYESSA-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'}

Analyze 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 with MolForge

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Related Compounds

benzyl N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate
CID 13320679
benzyl N-[[(2S,3R,5S,6S)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]carbamate
CID 145948979
Tetrahydrospectinomycin
CID 194440
benzyl N-[(5R,7R,8S,11S,12R,13R,14S)-7-[[(4-fluorophenyl)methylamino]methyl]-7,8,12,14-tetrahydroxy-5-methyl-11-(phenylmethoxycarbonylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-13-yl]-N-methylcarbamate
CID 117986806
(1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4R,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol
CID 137528172
benzyl N-[(1S)-1-(5-azido-6-hydroxyoxan-2-yl)-2-fluoroethyl]-N-benzylcarbamate
CID 137531305
tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(2R,3R,6S)-3-(2-fluoroethylamino)-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
CID 145837834
[(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 164843918
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-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 164843963
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
benzyl N-[(1S)-1-[(2S,5S)-5-azido-6-hydroxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
CID 164843973
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

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-2,3-dihydroxycyclohexyl]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-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate (CID 151636596) is 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.
What is the SMILES notation for benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]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-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate is [N-]=[N+]=N[C@H]1C[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H]([C@@H](CF)N(Cc2ccccc2)C(=O)OCc2ccccc2)CC[C@H]1N=[N+]=[N-].
What is the InChIKey of 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?
The InChIKey is QRQAYOHATLZKLV-BWSYCYESSA-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,5R,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,5R,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,5R,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 151636596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).