(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-(propanoylamino)propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]hexoxy]oxane-2-carboxylic acid

C27H47N5O12 — CID 177122455

About (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-(propanoylamino)propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]hexoxy]oxane-2-carboxylic acid

(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-(propanoylamino)propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]hexoxy]oxane-2-carboxylic acid (PubChem CID 177122455) has the molecular formula C27H47N5O12 and a molecular weight of 633.70 g/mol. Its IUPAC name is (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-(propanoylamino)propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]hexoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-(propanoylamino)propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]hexoxy]oxane-2-carboxylic acid
• PubChem CID: 177122455
• Molecular Formula: C27H47N5O12
• Molecular Weight: 633.70 g/mol
• Exact Mass: 633.32
• IUPAC Name: (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-(propanoylamino)propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]hexoxy]oxane-2-carboxylic acid
• SMILES: CCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OCCCCCCc2cn(CCOCCOC)nn2)(C(=O)O)C[C@H](O)[C@H]1NC(=O)CO
• InChI: InChI=1S/C27H47N5O12/c1-3-21(36)28-15-20(35)24(38)25-23(29-22(37)17-33)19(34)14-27(44-25,26(39)40)43-10-7-5-4-6-8-18-16-32(31-30-18)9-11-42-13-12-41-2/h16,19-20,23-25,33-35,38H,3-15,17H2,1-2H3,(H,28,36)(H,29,37)(H,39,40)/t19-,20+,23+,24+,25+,27+/m0/s1
• InChIKey: IUCPHLLHRUJHGL-WDFYMANKSA-N
• XLogP: -2.28
• TPSA: 244.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.70
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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)-6-[(1R,2R)-1,2-dihydroxy-3-(propanoylamino)propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]hexoxy]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-(propanoylamino)propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]hexoxy]oxane-2-carboxylic acid (CID 177122455) is (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-(propanoylamino)propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]hexoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-(propanoylamino)propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]hexoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-(propanoylamino)propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]hexoxy]oxane-2-carboxylic acid is CCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OCCCCCCc2cn(CCOCCOC)nn2)(C(=O)O)C[C@H](O)[C@H]1NC(=O)CO.

What is the InChIKey of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-(propanoylamino)propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]hexoxy]oxane-2-carboxylic acid?

The InChIKey is IUCPHLLHRUJHGL-WDFYMANKSA-N. The full InChI is InChI=1S/C27H47N5O12/c1-3-21(36)28-15-20(35)24(38)25-23(29-22(37)17-33)19(34)14-27(44-25,26(39)40)43-10-7-5-4-6-8-18-16-32(31-30-18)9-11-42-13-12-41-2/h16,19-20,23-25,33-35,38H,3-15,17H2,1-2H3,(H,28,36)(H,29,37)(H,39,40)/t19-,20+,23+,24+,25+,27+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-(propanoylamino)propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]hexoxy]oxane-2-carboxylic acid?

(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-(propanoylamino)propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]hexoxy]oxane-2-carboxylic acid has a molecular weight of 633.70 g/mol, XLogP of -2.28, 22 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-(propanoylamino)propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]hexoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 177122455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).