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

C26H42N2O14S2 — CID 71725428

About 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

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 (PubChem CID 71725428) has the molecular formula C26H42N2O14S2 and a molecular weight of 670.76 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 71725428
• Molecular Formula: C26H42N2O14S2
• Molecular Weight: 670.76 g/mol
• Exact Mass: 670.21
• IUPAC Name: 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
• SMILES: NS(=O)(=O)c1ccc(CCNC(=O)CCSCCCO[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
• InChI: InChI=1S/C26H42N2O14S2/c27-44(37,38)15-4-2-14(3-5-15)6-8-28-18(31)7-11-43-10-1-9-39-25-23(36)21(34)24(17(13-30)41-25)42-26-22(35)20(33)19(32)16(12-29)40-26/h2-5,16-17,19-26,29-30,32-36H,1,6-13H2,(H,28,31)(H2,27,37,38)/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26+/m1/s1
• InChIKey: YLKRVPKRUUQHPQ-HZWWXDLNSA-N
• XLogP: -3.85
• TPSA: 267.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.76
LogP ≤ 5	-3.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is NS(=O)(=O)c1ccc(CCNC(=O)CCSCCCO[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-[(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?

The InChIKey is YLKRVPKRUUQHPQ-HZWWXDLNSA-N. The full InChI is InChI=1S/C26H42N2O14S2/c27-44(37,38)15-4-2-14(3-5-15)6-8-28-18(31)7-11-43-10-1-9-39-25-23(36)21(34)24(17(13-30)41-25)42-26-22(35)20(33)19(32)16(12-29)40-26/h2-5,16-17,19-26,29-30,32-36H,1,6-13H2,(H,28,31)(H2,27,37,38)/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 670.76 g/mol, XLogP of -3.85, 16 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 71725428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).