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

C38H40N2O11 — CID 45486855

IUPAC(2R,4S,5S,6R)-2-benzhydryloxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
SMILESO=C(Cc1ccc(-c2ccc(O)cc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OC(c2ccccc2)c2ccccc2)(C(=O)O)C[C@H](O)[C@@H]1NC(=O)CO
InChIInChI=1S/C38H40N2O11/c41-22-32(46)40-33-29(43)20-38(37(48)49,50-35(26-7-3-1-4-8-26)27-9-5-2-6-10-27)51-36(33)34(47)30(44)21-39-31(45)19-23-11-13-24(14-12-23)25-15-17-28(42)18-16-25/h1-18,29-30,33-36,41-44,47H,19-22H2,(H,39,45)(H,40,46)(H,48,49)/t29-,30+,33-,34+,36+,38+/m0/s1
InChIKeyVGZLWCUFGWIUKE-KXOIUKADSA-N
MW700.74 g/mol
LogP1.65
Rot. Bonds14

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

(2R,4S,5S,6R)-2-benzhydryloxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid (PubChem CID 45486855) has the molecular formula C38H40N2O11 and a molecular weight of 700.74 g/mol. Its IUPAC name is (2R,4S,5S,6R)-2-benzhydryloxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5S,6R)-2-benzhydryloxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
PubChem CID45486855
Molecular FormulaC38H40N2O11
Molecular Weight700.74 g/mol
Exact Mass700.26
IUPAC Name(2R,4S,5S,6R)-2-benzhydryloxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
SMILESO=C(Cc1ccc(-c2ccc(O)cc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OC(c2ccccc2)c2ccccc2)(C(=O)O)C[C@H](O)[C@@H]1NC(=O)CO
InChIInChI=1S/C38H40N2O11/c41-22-32(46)40-33-29(43)20-38(37(48)49,50-35(26-7-3-1-4-8-26)27-9-5-2-6-10-27)51-36(33)34(47)30(44)21-39-31(45)19-23-11-13-24(14-12-23)25-15-17-28(42)18-16-25/h1-18,29-30,33-36,41-44,47H,19-22H2,(H,39,45)(H,40,46)(H,48,49)/t29-,30+,33-,34+,36+,38+/m0/s1
InChIKeyVGZLWCUFGWIUKE-KXOIUKADSA-N
XLogP1.65
TPSA215.11 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.74
LogP ≤ 51.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2R,4S,5S,6R)-2-benzhydryloxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,6R)-2-benzhydryloxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5S,6R)-2-benzhydryloxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid (CID 45486855) is (2R,4S,5S,6R)-2-benzhydryloxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5S,6R)-2-benzhydryloxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5S,6R)-2-benzhydryloxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid is O=C(Cc1ccc(-c2ccc(O)cc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OC(c2ccccc2)c2ccccc2)(C(=O)O)C[C@H](O)[C@@H]1NC(=O)CO.
What is the InChIKey of (2R,4S,5S,6R)-2-benzhydryloxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?
The InChIKey is VGZLWCUFGWIUKE-KXOIUKADSA-N. The full InChI is InChI=1S/C38H40N2O11/c41-22-32(46)40-33-29(43)20-38(37(48)49,50-35(26-7-3-1-4-8-26)27-9-5-2-6-10-27)51-36(33)34(47)30(44)21-39-31(45)19-23-11-13-24(14-12-23)25-15-17-28(42)18-16-25/h1-18,29-30,33-36,41-44,47H,19-22H2,(H,39,45)(H,40,46)(H,48,49)/t29-,30+,33-,34+,36+,38+/m0/s1.
What are the key properties of (2R,4S,5S,6R)-2-benzhydryloxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?
(2R,4S,5S,6R)-2-benzhydryloxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid has a molecular weight of 700.74 g/mol, XLogP of 1.65, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,6R)-2-benzhydryloxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid is sourced from PubChem (CID 45486855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).