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

C32H36N2O11 — CID 52938598

IUPAC(2R,4S,5R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid
SMILESO=C(Cc1ccc(-c2ccc(O)cc2)cc1)NC[C@@H](O)[C@@H](O)C1O[C@@](OCc2ccccc2)(C(=O)O)C[C@H](O)[C@H]1NC(=O)CO
InChIInChI=1S/C32H36N2O11/c35-17-27(40)34-28-24(37)15-32(31(42)43,44-18-20-4-2-1-3-5-20)45-30(28)29(41)25(38)16-33-26(39)14-19-6-8-21(9-7-19)22-10-12-23(36)13-11-22/h1-13,24-25,28-30,35-38,41H,14-18H2,(H,33,39)(H,34,40)(H,42,43)/t24-,25+,28+,29+,30?,32+/m0/s1
InChIKeyOYVPUTMZTUBFKJ-YKSMGCKESA-N
MW624.64 g/mol
LogP0.06
Rot. Bonds13

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

(2R,4S,5R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid (PubChem CID 52938598) has the molecular formula C32H36N2O11 and a molecular weight of 624.64 g/mol. Its IUPAC name is (2R,4S,5R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid
PubChem CID52938598
Molecular FormulaC32H36N2O11
Molecular Weight624.64 g/mol
Exact Mass624.23
IUPAC Name(2R,4S,5R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid
SMILESO=C(Cc1ccc(-c2ccc(O)cc2)cc1)NC[C@@H](O)[C@@H](O)C1O[C@@](OCc2ccccc2)(C(=O)O)C[C@H](O)[C@H]1NC(=O)CO
InChIInChI=1S/C32H36N2O11/c35-17-27(40)34-28-24(37)15-32(31(42)43,44-18-20-4-2-1-3-5-20)45-30(28)29(41)25(38)16-33-26(39)14-19-6-8-21(9-7-19)22-10-12-23(36)13-11-22/h1-13,24-25,28-30,35-38,41H,14-18H2,(H,33,39)(H,34,40)(H,42,43)/t24-,25+,28+,29+,30?,32+/m0/s1
InChIKeyOYVPUTMZTUBFKJ-YKSMGCKESA-N
XLogP0.06
TPSA215.11 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.64
LogP ≤ 50.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(2R,4S,6R)-6-[(1R,2R)-3-[[2-[4-(4-acetamidophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-2-[(4-but-3-ynoxyphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
CID 176648886
(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
(2R,4S,5R,6R)-2-[2-[2-[2-[[2-[2-(2-aminoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
CID 176648878
(2R,4S,5R,6R)-2-[2-[2-[[1-[(5S)-6-[[(1S)-1-carboxy-5-[4-[2-[2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-5-[4-[4-[2-[2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
CID 169223367
sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate
CID 52946142
(2R,4S,5R,6R)-2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
CID 164574890
(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(2-hydroxyphenyl)phenyl]methylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid
CID 25139165
sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]methyl]phenyl]methylamino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
CID 71622088
methyl (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71312836
(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-phenylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 22878205
methyl 6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyoxane-2-carboxylate
CID 176889558
(2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxy-5-[3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoylamino]oxane-2-carboxylic acid
CID 177122458

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid (CID 52938598) is (2R,4S,5R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid is O=C(Cc1ccc(-c2ccc(O)cc2)cc1)NC[C@@H](O)[C@@H](O)C1O[C@@](OCc2ccccc2)(C(=O)O)C[C@H](O)[C@H]1NC(=O)CO.
What is the InChIKey of (2R,4S,5R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid?
The InChIKey is OYVPUTMZTUBFKJ-YKSMGCKESA-N. The full InChI is InChI=1S/C32H36N2O11/c35-17-27(40)34-28-24(37)15-32(31(42)43,44-18-20-4-2-1-3-5-20)45-30(28)29(41)25(38)16-33-26(39)14-19-6-8-21(9-7-19)22-10-12-23(36)13-11-22/h1-13,24-25,28-30,35-38,41H,14-18H2,(H,33,39)(H,34,40)(H,42,43)/t24-,25+,28+,29+,30?,32+/m0/s1.
What are the key properties of (2R,4S,5R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid?
(2R,4S,5R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid has a molecular weight of 624.64 g/mol, XLogP of 0.06, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid is sourced from PubChem (CID 52938598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).