2-[bis(2-oxopropyl)amino]-N-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]acetamide

C28H48N2O19 — CID 118016989

About 2-[bis(2-oxopropyl)amino]-N-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]acetamide

2-[bis(2-oxopropyl)amino]-N-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]acetamide (PubChem CID 118016989) has the molecular formula C28H48N2O19 and a molecular weight of 716.69 g/mol. Its IUPAC name is 2-[bis(2-oxopropyl)amino]-N-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]acetamide.

Molecular Properties

• Compound Name: 2-[bis(2-oxopropyl)amino]-N-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]acetamide
• PubChem CID: 118016989
• Molecular Formula: C28H48N2O19
• Molecular Weight: 716.69 g/mol
• Exact Mass: 716.29
• IUPAC Name: 2-[bis(2-oxopropyl)amino]-N-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]acetamide
• SMILES: CC(=O)CN(CC(C)=O)CC(=O)NCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O
• InChI: InChI=1S/C28H48N2O19/c1-11(33)5-30(6-12(2)34)7-16(35)29-3-4-44-27-24(43)25(49-28-23(42)21(40)18(37)14(9-32)47-28)19(38)15(48-27)10-45-26-22(41)20(39)17(36)13(8-31)46-26/h13-15,17-28,31-32,36-43H,3-10H2,1-2H3,(H,29,35)/t13-,14-,15-,17-,18-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28-/m1/s1
• InChIKey: YRKOVLNEJUZISH-HHQRTYSYSA-N
• XLogP: -7.95
• TPSA: 324.16 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.69
LogP ≤ 5	-7.95
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-oxopropyl)amino]-N-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]acetamide?

The IUPAC name of 2-[bis(2-oxopropyl)amino]-N-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]acetamide (CID 118016989) is 2-[bis(2-oxopropyl)amino]-N-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]acetamide.

What is the SMILES notation for 2-[bis(2-oxopropyl)amino]-N-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]acetamide?

The canonical SMILES for 2-[bis(2-oxopropyl)amino]-N-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]acetamide is CC(=O)CN(CC(C)=O)CC(=O)NCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O.

What is the InChIKey of 2-[bis(2-oxopropyl)amino]-N-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]acetamide?

The InChIKey is YRKOVLNEJUZISH-HHQRTYSYSA-N. The full InChI is InChI=1S/C28H48N2O19/c1-11(33)5-30(6-12(2)34)7-16(35)29-3-4-44-27-24(43)25(49-28-23(42)21(40)18(37)14(9-32)47-28)19(38)15(48-27)10-45-26-22(41)20(39)17(36)13(8-31)46-26/h13-15,17-28,31-32,36-43H,3-10H2,1-2H3,(H,29,35)/t13-,14-,15-,17-,18-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28-/m1/s1.

What are the key properties of 2-[bis(2-oxopropyl)amino]-N-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]acetamide?

2-[bis(2-oxopropyl)amino]-N-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]acetamide has a molecular weight of 716.69 g/mol, XLogP of -7.95, 17 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis(2-oxopropyl)amino]-N-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]acetamide is sourced from PubChem (CID 118016989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).