N,N'-bis[4-[(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]sulfanylphenyl]propanediamide

C39H54N2O22S2 — CID 88730897

About N,N'-bis[4-[(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]sulfanylphenyl]propanediamide

N,N'-bis[4-[(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]sulfanylphenyl]propanediamide (PubChem CID 88730897) has the molecular formula C39H54N2O22S2 and a molecular weight of 966.99 g/mol. Its IUPAC name is N,N'-bis[4-[(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]sulfanylphenyl]propanediamide.

Molecular Properties

• Compound Name: N,N'-bis[4-[(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]sulfanylphenyl]propanediamide
• PubChem CID: 88730897
• Molecular Formula: C39H54N2O22S2
• Molecular Weight: 966.99 g/mol
• Exact Mass: 966.26
• IUPAC Name: N,N'-bis[4-[(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]sulfanylphenyl]propanediamide
• SMILES: O=C(CC(=O)Nc1ccc(S[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)Nc1ccc(S[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/C39H54N2O22S2/c42-10-18-24(48)26(50)30(54)36(58-18)62-34-20(12-44)60-38(32(56)28(34)52)64-16-5-1-14(2-6-16)40-22(46)9-23(47)41-15-3-7-17(8-4-15)65-39-33(57)29(53)35(21(13-45)61-39)63-37-31(55)27(51)25(49)19(11-43)59-37/h1-8,18-21,24-39,42-45,48-57H,9-13H2,(H,40,46)(H,41,47)/t18-,19-,20-,21-,24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+/m1/s1
• InChIKey: YNJNDLXIQIGTCL-ATKCAVMESA-N
• XLogP: -5.91
• TPSA: 396.80 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.99
LogP ≤ 5	-5.91
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-[(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]sulfanylphenyl]propanediamide?

The IUPAC name of N,N'-bis[4-[(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]sulfanylphenyl]propanediamide (CID 88730897) is N,N'-bis[4-[(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]sulfanylphenyl]propanediamide.

What is the SMILES notation for N,N'-bis[4-[(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]sulfanylphenyl]propanediamide?

The canonical SMILES for N,N'-bis[4-[(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]sulfanylphenyl]propanediamide is O=C(CC(=O)Nc1ccc(S[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)Nc1ccc(S[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 N,N'-bis[4-[(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]sulfanylphenyl]propanediamide?

The InChIKey is YNJNDLXIQIGTCL-ATKCAVMESA-N. The full InChI is InChI=1S/C39H54N2O22S2/c42-10-18-24(48)26(50)30(54)36(58-18)62-34-20(12-44)60-38(32(56)28(34)52)64-16-5-1-14(2-6-16)40-22(46)9-23(47)41-15-3-7-17(8-4-15)65-39-33(57)29(53)35(21(13-45)61-39)63-37-31(55)27(51)25(49)19(11-43)59-37/h1-8,18-21,24-39,42-45,48-57H,9-13H2,(H,40,46)(H,41,47)/t18-,19-,20-,21-,24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+/m1/s1.

What are the key properties of N,N'-bis[4-[(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]sulfanylphenyl]propanediamide?

N,N'-bis[4-[(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]sulfanylphenyl]propanediamide has a molecular weight of 966.99 g/mol, XLogP of -5.91, 16 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[4-[(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]sulfanylphenyl]propanediamide is sourced from PubChem (CID 88730897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).