N'-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]butanediamide

C26H43N5O17 — CID 122387053

About N'-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]butanediamide

N'-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]butanediamide (PubChem CID 122387053) has the molecular formula C26H43N5O17 and a molecular weight of 697.65 g/mol. Its IUPAC name is N'-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]butanediamide.

Molecular Properties

• Compound Name: N'-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]butanediamide
• PubChem CID: 122387053
• Molecular Formula: C26H43N5O17
• Molecular Weight: 697.65 g/mol
• Exact Mass: 697.27
• IUPAC Name: N'-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]butanediamide
• SMILES: CO[C@H]1O[C@H](Cn2cc(CNC(=O)CCC(=O)N[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C26H43N5O17/c1-44-25-21(42)17(38)15(36)10(46-25)6-31-5-9(29-30-31)4-27-13(34)2-3-14(35)28-24-20(41)19(40)23(12(8-33)45-24)48-26-22(43)18(39)16(37)11(7-32)47-26/h5,10-12,15-26,32-33,36-43H,2-4,6-8H2,1H3,(H,27,34)(H,28,35)/t10-,11-,12-,15-,16+,17+,18+,19-,20-,21-,22-,23-,24-,25+,26+/m1/s1
• InChIKey: QYRGKMAXMGUHNU-CUFJAADFSA-N
• XLogP: -8.13
• TPSA: 337.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.65
LogP ≤ 5	-8.13
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of N'-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]butanediamide?

The IUPAC name of N'-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]butanediamide (CID 122387053) is N'-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]butanediamide.

What is the SMILES notation for N'-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]butanediamide?

The canonical SMILES for N'-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]butanediamide is CO[C@H]1O[C@H](Cn2cc(CNC(=O)CCC(=O)N[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of N'-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]butanediamide?

The InChIKey is QYRGKMAXMGUHNU-CUFJAADFSA-N. The full InChI is InChI=1S/C26H43N5O17/c1-44-25-21(42)17(38)15(36)10(46-25)6-31-5-9(29-30-31)4-27-13(34)2-3-14(35)28-24-20(41)19(40)23(12(8-33)45-24)48-26-22(43)18(39)16(37)11(7-32)47-26/h5,10-12,15-26,32-33,36-43H,2-4,6-8H2,1H3,(H,27,34)(H,28,35)/t10-,11-,12-,15-,16+,17+,18+,19-,20-,21-,22-,23-,24-,25+,26+/m1/s1.

What are the key properties of N'-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]butanediamide?

N'-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]butanediamide has a molecular weight of 697.65 g/mol, XLogP of -8.13, 13 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]butanediamide is sourced from PubChem (CID 122387053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).