(1R,2R,3R,4S,6S)-3-amino-6-(aminomethyl)-4-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-amino-2-fluoroethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxycyclohexane-1,2-diol;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

C65H100F2N22O22 — CID 167663782

About (1R,2R,3R,4S,6S)-3-amino-6-(aminomethyl)-4-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-amino-2-fluoroethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxycyclohexane-1,2-diol;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

(1R,2R,3R,4S,6S)-3-amino-6-(aminomethyl)-4-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-amino-2-fluoroethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxycyclohexane-1,2-diol;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 167663782) has the molecular formula C65H100F2N22O22 and a molecular weight of 1579.64 g/mol. Its IUPAC name is (1R,2R,3R,4S,6S)-3-amino-6-(aminomethyl)-4-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-amino-2-fluoroethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxycyclohexane-1,2-diol;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 Name: (1R,2R,3R,4S,6S)-3-amino-6-(aminomethyl)-4-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-amino-2-fluoroethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxycyclohexane-1,2-diol;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: 167663782
• Molecular Formula: C65H100F2N22O22
• Molecular Weight: 1579.64 g/mol
• Exact Mass: 1578.74
• IUPAC Name: (1R,2R,3R,4S,6S)-3-amino-6-(aminomethyl)-4-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-amino-2-fluoroethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxycyclohexane-1,2-diol;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
• SMILES: 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)C[C@H](N)[C@H]3O[C@H]3O[C@H]([C@H](N)CF)CC[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.[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
• InChI: InChI=1S/C40H51FN16O12.C25H49FN6O10/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;26-5-12(31)13-2-1-9(28)24(39-13)41-21-11(30)4-10(29)18(35)23(21)42-25-20(37)22(15(7-33)40-25)38-14-3-8(6-27)17(34)19(36)16(14)32/h1-10,22-39,58-62H,11-19H2;8-25,33-37H,1-7,27-32H2/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33+,34+,35+,36+,37+,38+,39-;8-,9+,10+,11-,12+,13-,14-,15+,16-,17+,18-,19+,20+,21+,22+,23+,24+,25-/m00/s1
• InChIKey: SILISERXZWWVCE-YMLBSDJCSA-N
• XLogP: -1.03
• TPSA: 724.06 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1579.64
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

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'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S,6S)-3-amino-6-(aminomethyl)-4-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-amino-2-fluoroethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxycyclohexane-1,2-diol;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 (1R,2R,3R,4S,6S)-3-amino-6-(aminomethyl)-4-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-amino-2-fluoroethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxycyclohexane-1,2-diol;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 167663782) is (1R,2R,3R,4S,6S)-3-amino-6-(aminomethyl)-4-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-amino-2-fluoroethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxycyclohexane-1,2-diol;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 (1R,2R,3R,4S,6S)-3-amino-6-(aminomethyl)-4-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-amino-2-fluoroethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxycyclohexane-1,2-diol;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 (1R,2R,3R,4S,6S)-3-amino-6-(aminomethyl)-4-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-amino-2-fluoroethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxycyclohexane-1,2-diol;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 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)C[C@H](N)[C@H]3O[C@H]3O[C@H]([C@H](N)CF)CC[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.[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 (1R,2R,3R,4S,6S)-3-amino-6-(aminomethyl)-4-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-amino-2-fluoroethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxycyclohexane-1,2-diol;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 SILISERXZWWVCE-YMLBSDJCSA-N. The full InChI is InChI=1S/C40H51FN16O12.C25H49FN6O10/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;26-5-12(31)13-2-1-9(28)24(39-13)41-21-11(30)4-10(29)18(35)23(21)42-25-20(37)22(15(7-33)40-25)38-14-3-8(6-27)17(34)19(36)16(14)32/h1-10,22-39,58-62H,11-19H2;8-25,33-37H,1-7,27-32H2/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33+,34+,35+,36+,37+,38+,39-;8-,9+,10+,11-,12+,13-,14-,15+,16-,17+,18-,19+,20+,21+,22+,23+,24+,25-/m00/s1.

What are the key properties of (1R,2R,3R,4S,6S)-3-amino-6-(aminomethyl)-4-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-amino-2-fluoroethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxycyclohexane-1,2-diol;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?

(1R,2R,3R,4S,6S)-3-amino-6-(aminomethyl)-4-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-amino-2-fluoroethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxycyclohexane-1,2-diol;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 1579.64 g/mol, XLogP of -1.03, 30 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R,4S,6S)-3-amino-6-(aminomethyl)-4-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-amino-2-fluoroethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxycyclohexane-1,2-diol;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 167663782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).