(2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S)-1-hydroxy-2-oxo-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-2-[6-(pentanoylamino)hexoxy]oxane-2-carboxylic acid

C46H73N7O16 — CID 176972940

About (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S)-1-hydroxy-2-oxo-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-2-[6-(pentanoylamino)hexoxy]oxane-2-carboxylic acid

(2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S)-1-hydroxy-2-oxo-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-2-[6-(pentanoylamino)hexoxy]oxane-2-carboxylic acid (PubChem CID 176972940) has the molecular formula C46H73N7O16 and a molecular weight of 980.12 g/mol. Its IUPAC name is (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S)-1-hydroxy-2-oxo-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-2-[6-(pentanoylamino)hexoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S)-1-hydroxy-2-oxo-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-2-[6-(pentanoylamino)hexoxy]oxane-2-carboxylic acid
• PubChem CID: 176972940
• Molecular Formula: C46H73N7O16
• Molecular Weight: 980.12 g/mol
• Exact Mass: 979.51
• IUPAC Name: (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S)-1-hydroxy-2-oxo-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-2-[6-(pentanoylamino)hexoxy]oxane-2-carboxylic acid
• SMILES: CCCCC(=O)NCCCCCCO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)C(=O)CNC(=O)Cc2ccc(-c3cn(CCOCCOCCOCCOCCC(=O)NCCC)nn3)cc2)O1
• InChI: InChI=1S/C46H73N7O16/c1-3-5-10-38(57)48-17-8-6-7-9-19-68-46(45(62)63)29-36(55)42(50-41(60)32-54)44(69-46)43(61)37(56)30-49-40(59)28-33-11-13-34(14-12-33)35-31-53(52-51-35)18-21-65-23-25-67-27-26-66-24-22-64-20-15-39(58)47-16-4-2/h11-14,31,36,42-44,54-55,61H,3-10,15-30,32H2,1-2H3,(H,47,58)(H,48,57)(H,49,59)(H,50,60)(H,62,63)/t36-,42+,43+,44+,46+/m0/s1
• InChIKey: NWQCUKPVWYVWLD-NAVSVQBFSA-N
• XLogP: -0.19
• TPSA: 317.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.12
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S)-1-hydroxy-2-oxo-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-2-[6-(pentanoylamino)hexoxy]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S)-1-hydroxy-2-oxo-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-2-[6-(pentanoylamino)hexoxy]oxane-2-carboxylic acid (CID 176972940) is (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S)-1-hydroxy-2-oxo-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-2-[6-(pentanoylamino)hexoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S)-1-hydroxy-2-oxo-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-2-[6-(pentanoylamino)hexoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S)-1-hydroxy-2-oxo-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-2-[6-(pentanoylamino)hexoxy]oxane-2-carboxylic acid is CCCCC(=O)NCCCCCCO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)C(=O)CNC(=O)Cc2ccc(-c3cn(CCOCCOCCOCCOCCC(=O)NCCC)nn3)cc2)O1.

What is the InChIKey of (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S)-1-hydroxy-2-oxo-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-2-[6-(pentanoylamino)hexoxy]oxane-2-carboxylic acid?

The InChIKey is NWQCUKPVWYVWLD-NAVSVQBFSA-N. The full InChI is InChI=1S/C46H73N7O16/c1-3-5-10-38(57)48-17-8-6-7-9-19-68-46(45(62)63)29-36(55)42(50-41(60)32-54)44(69-46)43(61)37(56)30-49-40(59)28-33-11-13-34(14-12-33)35-31-53(52-51-35)18-21-65-23-25-67-27-26-66-24-22-64-20-15-39(58)47-16-4-2/h11-14,31,36,42-44,54-55,61H,3-10,15-30,32H2,1-2H3,(H,47,58)(H,48,57)(H,49,59)(H,50,60)(H,62,63)/t36-,42+,43+,44+,46+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S)-1-hydroxy-2-oxo-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-2-[6-(pentanoylamino)hexoxy]oxane-2-carboxylic acid?

(2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S)-1-hydroxy-2-oxo-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-2-[6-(pentanoylamino)hexoxy]oxane-2-carboxylic acid has a molecular weight of 980.12 g/mol, XLogP of -0.19, 38 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S)-1-hydroxy-2-oxo-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-2-[6-(pentanoylamino)hexoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 176972940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).