sodium (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-phenylmethoxyoxane-2-carboxylate

C32H35N2NaO11 — CID 162663284

IUPACsodium (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-phenylmethoxyoxane-2-carboxylate
SMILESO=C(Cc1ccc(-c2ccc(O)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.[Na+]
InChIInChI=1S/C32H36N2O11.Na/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);/q;+1/p-1/t24-,25+,28+,29+,30+,32+;/m0./s1
InChIKeyBRWKDZYDGXKLQA-ZJKDNQKCSA-M
MW646.63 g/mol
LogP-4.27
Rot. Bonds13

About sodium (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-phenylmethoxyoxane-2-carboxylate

sodium (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-phenylmethoxyoxane-2-carboxylate (PubChem CID 162663284) has the molecular formula C32H35N2NaO11 and a molecular weight of 646.63 g/mol. Its IUPAC name is sodium (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-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium (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-phenylmethoxyoxane-2-carboxylate
PubChem CID162663284
Molecular FormulaC32H35N2NaO11
Molecular Weight646.63 g/mol
Exact Mass646.21
IUPAC Namesodium (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-phenylmethoxyoxane-2-carboxylate
SMILESO=C(Cc1ccc(-c2ccc(O)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.[Na+]
InChIInChI=1S/C32H36N2O11.Na/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);/q;+1/p-1/t24-,25+,28+,29+,30+,32+;/m0./s1
InChIKeyBRWKDZYDGXKLQA-ZJKDNQKCSA-M
XLogP-4.27
TPSA217.94 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.63
LogP ≤ 5-4.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze sodium (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-phenylmethoxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (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-phenylmethoxyoxane-2-carboxylate?
The IUPAC name of sodium (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-phenylmethoxyoxane-2-carboxylate (CID 162663284) is sodium (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-phenylmethoxyoxane-2-carboxylate.
What is the SMILES notation for sodium (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-phenylmethoxyoxane-2-carboxylate?
The canonical SMILES for sodium (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-phenylmethoxyoxane-2-carboxylate is O=C(Cc1ccc(-c2ccc(O)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.[Na+].
What is the InChIKey of sodium (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-phenylmethoxyoxane-2-carboxylate?
The InChIKey is BRWKDZYDGXKLQA-ZJKDNQKCSA-M. The full InChI is InChI=1S/C32H36N2O11.Na/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);/q;+1/p-1/t24-,25+,28+,29+,30+,32+;/m0./s1.
What are the key properties of sodium (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-phenylmethoxyoxane-2-carboxylate?
sodium (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-phenylmethoxyoxane-2-carboxylate has a molecular weight of 646.63 g/mol, XLogP of -4.27, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (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-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 162663284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).