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

C58H68F2N20O13 — CID 167542985

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;[(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

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 (PubChem CID 167542985) has the molecular formula C58H68F2N20O13 and a molecular weight of 1291.30 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;[(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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167542985
• Molecular Formula: C58H68F2N20O13
• Molecular Weight: 1291.30 g/mol
• Exact Mass: 1290.52
• IUPAC Name: 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
• SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CF)N(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-].[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-]
• InChI: InChI=1S/C30H35FN10O7.C28H33FN10O6/c1-18(42)46-27-22(36-39-33)14-23(37-40-34)28(26(27)43)48-29-21(35-38-32)12-13-25(47-29)24(15-31)41(16-19-8-4-2-5-9-19)30(44)45-17-20-10-6-3-7-11-20;29-14-22(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/h2-11,21-29,43H,12-17H2,1H3;1-10,19-27,40-41H,11-16H2/t21-,22-,23+,24-,25+,26-,27+,28-,29-;19-,20-,21+,22-,23+,24+,25-,26-,27-/m11/s1
• InChIKey: BKXYHODWWUBYSC-QXLAIWJJSA-N
• XLogP: 11.00
• TPSA: 475.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.30
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

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;[(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?

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;[(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) 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;[(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.

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;[(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?

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;[(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 is CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CF)N(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-].[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;[(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?

The InChIKey is BKXYHODWWUBYSC-QXLAIWJJSA-N. The full InChI is InChI=1S/C30H35FN10O7.C28H33FN10O6/c1-18(42)46-27-22(36-39-33)14-23(37-40-34)28(26(27)43)48-29-21(35-38-32)12-13-25(47-29)24(15-31)41(16-19-8-4-2-5-9-19)30(44)45-17-20-10-6-3-7-11-20;29-14-22(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/h2-11,21-29,43H,12-17H2,1H3;1-10,19-27,40-41H,11-16H2/t21-,22-,23+,24-,25+,26-,27+,28-,29-;19-,20-,21+,22-,23+,24+,25-,26-,27-/m11/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;[(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?

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 has a molecular weight of 1291.30 g/mol, XLogP of 11.00, 25 rotatable bonds, 3 hydrogen bond donors, and 19 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;[(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 is sourced from PubChem (CID 167542985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).