3-[3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

C26H42N2O13S2 — CID 71725516

IUPAC3-[3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CCSCCC[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C26H42N2O13S2/c27-43(37,38)15-5-3-14(4-6-15)7-9-28-19(31)8-11-42-10-1-2-16-20(32)23(35)25(18(13-30)39-16)41-26-24(36)22(34)21(33)17(12-29)40-26/h3-6,16-18,20-26,29-30,32-36H,1-2,7-13H2,(H,28,31)(H2,27,37,38)/t16-,17+,18+,20-,21+,22-,23+,24+,25+,26-/m0/s1
InChIKeyRHADGDCUWGUDMD-YQKOREISSA-N
MW654.76 g/mol
LogP-3.44
Rot. Bonds15

About 3-[3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

3-[3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide (PubChem CID 71725516) has the molecular formula C26H42N2O13S2 and a molecular weight of 654.76 g/mol. Its IUPAC name is 3-[3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
PubChem CID71725516
Molecular FormulaC26H42N2O13S2
Molecular Weight654.76 g/mol
Exact Mass654.21
IUPAC Name3-[3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CCSCCC[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C26H42N2O13S2/c27-43(37,38)15-5-3-14(4-6-15)7-9-28-19(31)8-11-42-10-1-2-16-20(32)23(35)25(18(13-30)39-16)41-26-24(36)22(34)21(33)17(12-29)40-26/h3-6,16-18,20-26,29-30,32-36H,1-2,7-13H2,(H,28,31)(H2,27,37,38)/t16-,17+,18+,20-,21+,22-,23+,24+,25+,26-/m0/s1
InChIKeyRHADGDCUWGUDMD-YQKOREISSA-N
XLogP-3.44
TPSA258.56 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.76
LogP ≤ 5-3.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide with MolForge

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Related Compounds

3-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 71725428
1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 57398319
N-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[[4-[[3-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanamide
CID 10418613
1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-(4-sulfamoylphenyl)thiourea
CID 57394772
(E)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-N-(2-phenylethyl)octadec-9-enamide
CID 11050856
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;sulfuric acid;hydrate
CID 159962730
3-amino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 10707262
2-[5-hydroxy-3-[[4-hydroxy-5-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)-6-[4-[2-(4-sulfanylbutanoylamino)ethyl]phenoxy]oxan-4-yl]oxy-3-phenylpropanoic acid
CID 167190782
(3S,5S,6S)-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 123271707
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91847646
(2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 11908489
(3R,4S,6S)-2-(hydroxymethyl)-6-[(3S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 59904077

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The IUPAC name of 3-[3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide (CID 71725516) is 3-[3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The canonical SMILES for 3-[3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide is NS(=O)(=O)c1ccc(CCNC(=O)CCSCCC[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 3-[3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The InChIKey is RHADGDCUWGUDMD-YQKOREISSA-N. The full InChI is InChI=1S/C26H42N2O13S2/c27-43(37,38)15-5-3-14(4-6-15)7-9-28-19(31)8-11-42-10-1-2-16-20(32)23(35)25(18(13-30)39-16)41-26-24(36)22(34)21(33)17(12-29)40-26/h3-6,16-18,20-26,29-30,32-36H,1-2,7-13H2,(H,28,31)(H2,27,37,38)/t16-,17+,18+,20-,21+,22-,23+,24+,25+,26-/m0/s1.
What are the key properties of 3-[3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
3-[3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide has a molecular weight of 654.76 g/mol, XLogP of -3.44, 15 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide is sourced from PubChem (CID 71725516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).