(2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(4-fluorophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid

C32H35FN2O10 — CID 53317392

IUPAC(2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(4-fluorophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid
SMILESO=C(Cc1ccc(-c2ccc(F)cc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OCc2ccccc2)(C(=O)O)C[C@H](O)[C@H]1NC(=O)CO
InChIInChI=1S/C32H35FN2O10/c33-23-12-10-22(11-13-23)21-8-6-19(7-9-21)14-26(39)34-16-25(38)29(41)30-28(35-27(40)17-36)24(37)15-32(45-30,31(42)43)44-18-20-4-2-1-3-5-20/h1-13,24-25,28-30,36-38,41H,14-18H2,(H,34,39)(H,35,40)(H,42,43)/t24-,25+,28+,29+,30+,32+/m0/s1
InChIKeyJMZMXLMDTBVUHO-OVRIQYAISA-N
MW626.63 g/mol
LogP0.50
Rot. Bonds13

About (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(4-fluorophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid

(2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(4-fluorophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid (PubChem CID 53317392) has the molecular formula C32H35FN2O10 and a molecular weight of 626.63 g/mol. Its IUPAC name is (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(4-fluorophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(4-fluorophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid
PubChem CID53317392
Molecular FormulaC32H35FN2O10
Molecular Weight626.63 g/mol
Exact Mass626.23
IUPAC Name(2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(4-fluorophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid
SMILESO=C(Cc1ccc(-c2ccc(F)cc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OCc2ccccc2)(C(=O)O)C[C@H](O)[C@H]1NC(=O)CO
InChIInChI=1S/C32H35FN2O10/c33-23-12-10-22(11-13-23)21-8-6-19(7-9-21)14-26(39)34-16-25(38)29(41)30-28(35-27(40)17-36)24(37)15-32(45-30,31(42)43)44-18-20-4-2-1-3-5-20/h1-13,24-25,28-30,36-38,41H,14-18H2,(H,34,39)(H,35,40)(H,42,43)/t24-,25+,28+,29+,30+,32+/m0/s1
InChIKeyJMZMXLMDTBVUHO-OVRIQYAISA-N
XLogP0.50
TPSA194.88 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 50.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(4-fluorophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(4-fluorophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(4-fluorophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid (CID 53317392) is (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(4-fluorophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(4-fluorophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(4-fluorophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid is O=C(Cc1ccc(-c2ccc(F)cc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OCc2ccccc2)(C(=O)O)C[C@H](O)[C@H]1NC(=O)CO.
What is the InChIKey of (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(4-fluorophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid?
The InChIKey is JMZMXLMDTBVUHO-OVRIQYAISA-N. The full InChI is InChI=1S/C32H35FN2O10/c33-23-12-10-22(11-13-23)21-8-6-19(7-9-21)14-26(39)34-16-25(38)29(41)30-28(35-27(40)17-36)24(37)15-32(45-30,31(42)43)44-18-20-4-2-1-3-5-20/h1-13,24-25,28-30,36-38,41H,14-18H2,(H,34,39)(H,35,40)(H,42,43)/t24-,25+,28+,29+,30+,32+/m0/s1.
What are the key properties of (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(4-fluorophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid?
(2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(4-fluorophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid has a molecular weight of 626.63 g/mol, XLogP of 0.50, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(4-fluorophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid is sourced from PubChem (CID 53317392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).