(2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid

C22H36N2O19 — CID 156617453

About (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid

(2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid (PubChem CID 156617453) has the molecular formula C22H36N2O19 and a molecular weight of 632.52 g/mol. Its IUPAC name is (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
• PubChem CID: 156617453
• Molecular Formula: C22H36N2O19
• Molecular Weight: 632.52 g/mol
• Exact Mass: 632.19
• IUPAC Name: (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
• SMILES: O=C(CO)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O)(C(=O)O)C[C@H](O)[C@H]2NC(=O)CO)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C22H36N2O19/c25-3-9(31)15(34)17-14(24-12(33)6-28)8(30)2-22(43-17,20(38)39)41-10(4-26)16(35)18-13(23-11(32)5-27)7(29)1-21(40,42-18)19(36)37/h7-10,13-18,25-31,34-35,40H,1-6H2,(H,23,32)(H,24,33)(H,36,37)(H,38,39)/t7-,8-,9+,10+,13+,14+,15+,16+,17+,18+,21+,22+/m0/s1
• InChIKey: WJGGJQJUEUPPLG-DXADJZCASA-N
• XLogP: -8.75
• TPSA: 362.79 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.52
LogP ≤ 5	-8.75
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid (CID 156617453) is (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid is O=C(CO)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O)(C(=O)O)C[C@H](O)[C@H]2NC(=O)CO)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

The InChIKey is WJGGJQJUEUPPLG-DXADJZCASA-N. The full InChI is InChI=1S/C22H36N2O19/c25-3-9(31)15(34)17-14(24-12(33)6-28)8(30)2-22(43-17,20(38)39)41-10(4-26)16(35)18-13(23-11(32)5-27)7(29)1-21(40,42-18)19(36)37/h7-10,13-18,25-31,34-35,40H,1-6H2,(H,23,32)(H,24,33)(H,36,37)(H,38,39)/t7-,8-,9+,10+,13+,14+,15+,16+,17+,18+,21+,22+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

(2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid has a molecular weight of 632.52 g/mol, XLogP of -8.75, 14 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid is sourced from PubChem (CID 156617453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).