(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)phenyl]methylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid

C31H36N2O10 — CID 53318681

About (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)phenyl]methylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid

(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)phenyl]methylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid (PubChem CID 53318681) has the molecular formula C31H36N2O10 and a molecular weight of 596.63 g/mol. Its IUPAC name is (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)phenyl]methylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)phenyl]methylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid
• PubChem CID: 53318681
• Molecular Formula: C31H36N2O10
• Molecular Weight: 596.63 g/mol
• Exact Mass: 596.24
• IUPAC Name: (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)phenyl]methylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid
• SMILES: O=C(CO)N[C@H]1[C@H]([C@H](O)[C@H](O)CNCc2ccc(-c3ccc(O)cc3)cc2)O[C@@](OCc2ccccc2)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C31H36N2O10/c34-17-26(38)33-27-24(36)14-31(30(40)41,42-18-20-4-2-1-3-5-20)43-29(27)28(39)25(37)16-32-15-19-6-8-21(9-7-19)22-10-12-23(35)13-11-22/h1-13,24-25,27-29,32,34-37,39H,14-18H2,(H,33,38)(H,40,41)/t24-,25+,27+,28+,29+,31+/m0/s1
• InChIKey: LDXQYWBEDCMZJH-YVJYRJHXSA-N
• XLogP: 0.50
• TPSA: 198.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.63
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)phenyl]methylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)phenyl]methylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid (CID 53318681) is (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)phenyl]methylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)phenyl]methylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)phenyl]methylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid is O=C(CO)N[C@H]1[C@H]([C@H](O)[C@H](O)CNCc2ccc(-c3ccc(O)cc3)cc2)O[C@@](OCc2ccccc2)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)phenyl]methylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid?

The InChIKey is LDXQYWBEDCMZJH-YVJYRJHXSA-N. The full InChI is InChI=1S/C31H36N2O10/c34-17-26(38)33-27-24(36)14-31(30(40)41,42-18-20-4-2-1-3-5-20)43-29(27)28(39)25(37)16-32-15-19-6-8-21(9-7-19)22-10-12-23(35)13-11-22/h1-13,24-25,27-29,32,34-37,39H,14-18H2,(H,33,38)(H,40,41)/t24-,25+,27+,28+,29+,31+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)phenyl]methylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid?

(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)phenyl]methylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid has a molecular weight of 596.63 g/mol, XLogP of 0.50, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)phenyl]methylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid is sourced from PubChem (CID 53318681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).