(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[4-(4-phenylphenyl)triazol-1-yl]oxane-2-carboxylate

C39H38N5O10- — CID 172675916

About (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[4-(4-phenylphenyl)triazol-1-yl]oxane-2-carboxylate

(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[4-(4-phenylphenyl)triazol-1-yl]oxane-2-carboxylate (PubChem CID 172675916) has the molecular formula C39H38N5O10- and a molecular weight of 736.76 g/mol. Its IUPAC name is (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[4-(4-phenylphenyl)triazol-1-yl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[4-(4-phenylphenyl)triazol-1-yl]oxane-2-carboxylate
• PubChem CID: 172675916
• Molecular Formula: C39H38N5O10-
• Molecular Weight: 736.76 g/mol
• Exact Mass: 736.26
• IUPAC Name: (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[4-(4-phenylphenyl)triazol-1-yl]oxane-2-carboxylate
• SMILES: O=C(Cc1ccc(-c2ccc(O)cc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@](C(=O)[O-])(n2cc(-c3ccc(-c4ccccc4)cc3)nn2)C[C@H](O)[C@H]1NC(=O)CO
• InChI: InChI=1S/C39H39N5O10/c45-22-34(50)41-35-31(47)19-39(38(52)53,44-21-30(42-43-44)28-12-10-26(11-13-28)24-4-2-1-3-5-24)54-37(35)36(51)32(48)20-40-33(49)18-23-6-8-25(9-7-23)27-14-16-29(46)17-15-27/h1-17,21,31-32,35-37,45-48,51H,18-20,22H2,(H,40,49)(H,41,50)(H,52,53)/p-1/t31-,32+,35+,36+,37+,39+/m0/s1
• InChIKey: FUBQPIJSADBSQW-JZXVXHSGSA-M
• XLogP: 0.09
• TPSA: 239.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.76
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[4-(4-phenylphenyl)triazol-1-yl]oxane-2-carboxylate?

The IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[4-(4-phenylphenyl)triazol-1-yl]oxane-2-carboxylate (CID 172675916) is (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[4-(4-phenylphenyl)triazol-1-yl]oxane-2-carboxylate.

What is the SMILES notation for (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[4-(4-phenylphenyl)triazol-1-yl]oxane-2-carboxylate?

The canonical SMILES for (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[4-(4-phenylphenyl)triazol-1-yl]oxane-2-carboxylate is O=C(Cc1ccc(-c2ccc(O)cc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@](C(=O)[O-])(n2cc(-c3ccc(-c4ccccc4)cc3)nn2)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-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[4-(4-phenylphenyl)triazol-1-yl]oxane-2-carboxylate?

The InChIKey is FUBQPIJSADBSQW-JZXVXHSGSA-M. The full InChI is InChI=1S/C39H39N5O10/c45-22-34(50)41-35-31(47)19-39(38(52)53,44-21-30(42-43-44)28-12-10-26(11-13-28)24-4-2-1-3-5-24)54-37(35)36(51)32(48)20-40-33(49)18-23-6-8-25(9-7-23)27-14-16-29(46)17-15-27/h1-17,21,31-32,35-37,45-48,51H,18-20,22H2,(H,40,49)(H,41,50)(H,52,53)/p-1/t31-,32+,35+,36+,37+,39+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[4-(4-phenylphenyl)triazol-1-yl]oxane-2-carboxylate?

(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[4-(4-phenylphenyl)triazol-1-yl]oxane-2-carboxylate has a molecular weight of 736.76 g/mol, XLogP of 0.09, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[4-(4-phenylphenyl)triazol-1-yl]oxane-2-carboxylate is sourced from PubChem (CID 172675916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).