(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxy-2-oxoethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-methyloxane-2-carboxylic acid

C41H56N2O20 — CID 174327555

IUPAC(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxy-2-oxoethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-methyloxane-2-carboxylic acid
SMILESCOC(=O)CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@]3(C(=O)O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CNC(=O)Cc4ccc(-c5ccccc5)cc4)O3)[C@H](O)[C@H](O)C2O)[C@@H](O)C1NC(C)=O
InChIInChI=1S/C41H56N2O20/c1-19-24(46)14-41(40(55)56,63-36(19)31(50)25(47)15-42-28(48)13-21-9-11-23(12-10-21)22-7-5-4-6-8-22)59-17-27-32(51)34(53)35(54)39(61-27)62-37-26(16-44)60-38(58-18-29(49)57-3)30(33(37)52)43-20(2)45/h4-12,19,24-27,30-39,44,46-47,50-54H,13-18H2,1-3H3,(H,42,48)(H,43,45)(H,55,56)/t19-,24-,25-,26?,27?,30?,31-,32+,33+,34+,35?,36?,37-,38-,39+,41-/m1/s1
InChIKeyXVBJBCUMIHPXCA-HNYOKGELSA-N
MW896.89 g/mol
LogP-3.72
Rot. Bonds18

About (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxy-2-oxoethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-methyloxane-2-carboxylic acid

(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxy-2-oxoethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-methyloxane-2-carboxylic acid (PubChem CID 174327555) has the molecular formula C41H56N2O20 and a molecular weight of 896.89 g/mol. Its IUPAC name is (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxy-2-oxoethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxy-2-oxoethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-methyloxane-2-carboxylic acid
PubChem CID174327555
Molecular FormulaC41H56N2O20
Molecular Weight896.89 g/mol
Exact Mass896.34
IUPAC Name(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxy-2-oxoethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-methyloxane-2-carboxylic acid
SMILESCOC(=O)CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@]3(C(=O)O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CNC(=O)Cc4ccc(-c5ccccc5)cc4)O3)[C@H](O)[C@H](O)C2O)[C@@H](O)C1NC(C)=O
InChIInChI=1S/C41H56N2O20/c1-19-24(46)14-41(40(55)56,63-36(19)31(50)25(47)15-42-28(48)13-21-9-11-23(12-10-21)22-7-5-4-6-8-22)59-17-27-32(51)34(53)35(54)39(61-27)62-37-26(16-44)60-38(58-18-29(49)57-3)30(33(37)52)43-20(2)45/h4-12,19,24-27,30-39,44,46-47,50-54H,13-18H2,1-3H3,(H,42,48)(H,43,45)(H,55,56)/t19-,24-,25-,26?,27?,30?,31-,32+,33+,34+,35?,36?,37-,38-,39+,41-/m1/s1
InChIKeyXVBJBCUMIHPXCA-HNYOKGELSA-N
XLogP-3.72
TPSA339.02 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.89
LogP ≤ 5-3.72
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Analyze (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxy-2-oxoethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-methyloxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 122463662
(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-5-acetamido-6-[[(3S,4S,6R)-5-[(2S,4S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3,4-dihydroxy-6-[methyl(phosphanyl)phosphanyl]oxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 159759779
(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(2R,5S)-2-[(2S,4S,5R)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6R)-5-acetamido-6-(2-aminoethoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 161497608
(2R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(2R,5S)-2-[(2S,4S,5R)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6R)-5-acetamido-6-(2-aminoethoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,4S,5R)-3,5-dihydroxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 160950317
(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(2R,5S,6S)-2-[(2S,4S,5R)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6R)-5-acetamido-6-(2-aminoethoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,4S,5R)-3,5-dihydroxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 159392834
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4S,5S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91846985
(5R,6R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-ethoxy-4-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane
CID 160930737
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 71298087
(2R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 146017405
5-acetamido-2-[[6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 210
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4S,5R,6S)-4-[(3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91846730
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-(4-aminophenoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 102084887

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxy-2-oxoethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-methyloxane-2-carboxylic acid?
The IUPAC name of (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxy-2-oxoethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-methyloxane-2-carboxylic acid (CID 174327555) is (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxy-2-oxoethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-methyloxane-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxy-2-oxoethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-methyloxane-2-carboxylic acid?
The canonical SMILES for (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxy-2-oxoethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-methyloxane-2-carboxylic acid is COC(=O)CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@]3(C(=O)O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CNC(=O)Cc4ccc(-c5ccccc5)cc4)O3)[C@H](O)[C@H](O)C2O)[C@@H](O)C1NC(C)=O.
What is the InChIKey of (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxy-2-oxoethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-methyloxane-2-carboxylic acid?
The InChIKey is XVBJBCUMIHPXCA-HNYOKGELSA-N. The full InChI is InChI=1S/C41H56N2O20/c1-19-24(46)14-41(40(55)56,63-36(19)31(50)25(47)15-42-28(48)13-21-9-11-23(12-10-21)22-7-5-4-6-8-22)59-17-27-32(51)34(53)35(54)39(61-27)62-37-26(16-44)60-38(58-18-29(49)57-3)30(33(37)52)43-20(2)45/h4-12,19,24-27,30-39,44,46-47,50-54H,13-18H2,1-3H3,(H,42,48)(H,43,45)(H,55,56)/t19-,24-,25-,26?,27?,30?,31-,32+,33+,34+,35?,36?,37-,38-,39+,41-/m1/s1.
What are the key properties of (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxy-2-oxoethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-methyloxane-2-carboxylic acid?
(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxy-2-oxoethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-methyloxane-2-carboxylic acid has a molecular weight of 896.89 g/mol, XLogP of -3.72, 18 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxy-2-oxoethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-methyloxane-2-carboxylic acid is sourced from PubChem (CID 174327555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).