N'-[2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-N-[3-[2-[2-[3-[(4-hydrazinyl-4-oxobutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]butanediamide

C32H59N5O18 — CID 102079394

About N'-[2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-N-[3-[2-[2-[3-[(4-hydrazinyl-4-oxobutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]butanediamide

N'-[2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-N-[3-[2-[2-[3-[(4-hydrazinyl-4-oxobutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]butanediamide (PubChem CID 102079394) has the molecular formula C32H59N5O18 and a molecular weight of 801.84 g/mol. Its IUPAC name is N'-[2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-N-[3-[2-[2-[3-[(4-hydrazinyl-4-oxobutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]butanediamide.

Molecular Properties

• Compound Name: N'-[2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-N-[3-[2-[2-[3-[(4-hydrazinyl-4-oxobutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]butanediamide
• PubChem CID: 102079394
• Molecular Formula: C32H59N5O18
• Molecular Weight: 801.84 g/mol
• Exact Mass: 801.39
• IUPAC Name: N'-[2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-N-[3-[2-[2-[3-[(4-hydrazinyl-4-oxobutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]butanediamide
• SMILES: NNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C32H59N5O18/c33-37-24(43)6-5-22(41)35-8-2-11-50-14-16-51-15-13-49-10-1-7-34-21(40)3-4-23(42)36-9-12-52-31-29(48)27(46)30(20(18-39)54-31)55-32-28(47)26(45)25(44)19(17-38)53-32/h19-20,25-32,38-39,44-48H,1-18,33H2,(H,34,40)(H,35,41)(H,36,42)(H,37,43)/t19-,20-,25-,26+,27-,28-,29-,30-,31-,32-/m1/s1
• InChIKey: QJLHIDVFHGAXQL-ARLJBWDTSA-N
• XLogP: -6.64
• TPSA: 348.64 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.84
LogP ≤ 5	-6.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-N-[3-[2-[2-[3-[(4-hydrazinyl-4-oxobutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]butanediamide?

The IUPAC name of N'-[2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-N-[3-[2-[2-[3-[(4-hydrazinyl-4-oxobutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]butanediamide (CID 102079394) is N'-[2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-N-[3-[2-[2-[3-[(4-hydrazinyl-4-oxobutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]butanediamide.

What is the SMILES notation for N'-[2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-N-[3-[2-[2-[3-[(4-hydrazinyl-4-oxobutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]butanediamide?

The canonical SMILES for N'-[2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-N-[3-[2-[2-[3-[(4-hydrazinyl-4-oxobutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]butanediamide is NNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.

What is the InChIKey of N'-[2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-N-[3-[2-[2-[3-[(4-hydrazinyl-4-oxobutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]butanediamide?

The InChIKey is QJLHIDVFHGAXQL-ARLJBWDTSA-N. The full InChI is InChI=1S/C32H59N5O18/c33-37-24(43)6-5-22(41)35-8-2-11-50-14-16-51-15-13-49-10-1-7-34-21(40)3-4-23(42)36-9-12-52-31-29(48)27(46)30(20(18-39)54-31)55-32-28(47)26(45)25(44)19(17-38)53-32/h19-20,25-32,38-39,44-48H,1-18,33H2,(H,34,40)(H,35,41)(H,36,42)(H,37,43)/t19-,20-,25-,26+,27-,28-,29-,30-,31-,32-/m1/s1.

What are the key properties of N'-[2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-N-[3-[2-[2-[3-[(4-hydrazinyl-4-oxobutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]butanediamide?

N'-[2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-N-[3-[2-[2-[3-[(4-hydrazinyl-4-oxobutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]butanediamide has a molecular weight of 801.84 g/mol, XLogP of -6.64, 28 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-N-[3-[2-[2-[3-[(4-hydrazinyl-4-oxobutanoyl)amino]propoxy]ethoxy]ethoxy]propyl]butanediamide is sourced from PubChem (CID 102079394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).