3,3-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide

C21H38N2O14 — CID 175889172

IUPAC3,3-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide
SMILESNC(=O)CC(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(N)=O
InChIInChI=1S/C21H38N2O14/c22-11(26)5-21(6-12(23)27,1-3-34-19-17(32)15(30)13(28)9(7-24)36-19)2-4-35-20-18(33)16(31)14(29)10(8-25)37-20/h9-10,13-20,24-25,28-33H,1-8H2,(H2,22,26)(H2,23,27)/t9-,10-,13-,14-,15+,16+,17+,18+,19+,20+/m1/s1
InChIKeyODBBOMMZGKHTPB-AXEVSDMSSA-N
MW542.54 g/mol
LogP-5.86
Rot. Bonds14

About 3,3-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide

3,3-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide (PubChem CID 175889172) has the molecular formula C21H38N2O14 and a molecular weight of 542.54 g/mol. Its IUPAC name is 3,3-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide.

Molecular Properties

Compound Name3,3-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide
PubChem CID175889172
Molecular FormulaC21H38N2O14
Molecular Weight542.54 g/mol
Exact Mass542.23
IUPAC Name3,3-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide
SMILESNC(=O)CC(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(N)=O
InChIInChI=1S/C21H38N2O14/c22-11(26)5-21(6-12(23)27,1-3-34-19-17(32)15(30)13(28)9(7-24)36-19)2-4-35-20-18(33)16(31)14(29)10(8-25)37-20/h9-10,13-20,24-25,28-33H,1-8H2,(H2,22,26)(H2,23,27)/t9-,10-,13-,14-,15+,16+,17+,18+,19+,20+/m1/s1
InChIKeyODBBOMMZGKHTPB-AXEVSDMSSA-N
XLogP-5.86
TPSA284.94 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.54
LogP ≤ 5-5.86
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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Related Compounds

2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid
CID 123639446
(3R,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18602519
(2S,3S,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137348722
(3S,4R,5S,6S)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;hydroiodide
CID 174743450
2-chloro-2-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid;methylazanide;platinum(2+)
CID 140666646
(2S,3R,4S,5R,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69399577
(2R,5S)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70977781
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 70273203
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 53469479
(2S,3R,4S,5S,6R)-2-(hydroxymethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174826658
2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 140878022
(2S,3R,4R,5R,6R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14393381

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide?
The IUPAC name of 3,3-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide (CID 175889172) is 3,3-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide.
What is the SMILES notation for 3,3-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide?
The canonical SMILES for 3,3-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide is NC(=O)CC(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(N)=O.
What is the InChIKey of 3,3-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide?
The InChIKey is ODBBOMMZGKHTPB-AXEVSDMSSA-N. The full InChI is InChI=1S/C21H38N2O14/c22-11(26)5-21(6-12(23)27,1-3-34-19-17(32)15(30)13(28)9(7-24)36-19)2-4-35-20-18(33)16(31)14(29)10(8-25)37-20/h9-10,13-20,24-25,28-33H,1-8H2,(H2,22,26)(H2,23,27)/t9-,10-,13-,14-,15+,16+,17+,18+,19+,20+/m1/s1.
What are the key properties of 3,3-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide?
3,3-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide has a molecular weight of 542.54 g/mol, XLogP of -5.86, 14 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide is sourced from PubChem (CID 175889172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).