3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-propoxypropoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide

C38H72N2O21 — CID 130250957

About 3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-propoxypropoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide

3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-propoxypropoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide (PubChem CID 130250957) has the molecular formula C38H72N2O21 and a molecular weight of 892.99 g/mol. Its IUPAC name is 3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-propoxypropoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-propoxypropoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
• PubChem CID: 130250957
• Molecular Formula: C38H72N2O21
• Molecular Weight: 892.99 g/mol
• Exact Mass: 892.46
• IUPAC Name: 3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-propoxypropoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
• SMILES: CCCOCC(C)(COCCC(=O)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)C(O)C1O)COCCC(=O)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C38H72N2O21/c1-3-8-55-23-38(2,24-56-9-4-28(43)39-6-11-51-13-15-53-17-19-58-36-34(49)32(47)30(45)26(21-41)60-36)25-57-10-5-29(44)40-7-12-52-14-16-54-18-20-59-37-35(50)33(48)31(46)27(22-42)61-37/h26-27,30-37,41-42,45-50H,3-25H2,1-2H3,(H,39,43)(H,40,44)/t26?,27?,30-,31-,32?,33?,34?,35?,36+,37+,38?/m1/s1
• InChIKey: CAUOYRYDHZWHIP-YPHIUAKDSA-N
• XLogP: -4.84
• TPSA: 321.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.99
LogP ≤ 5	-4.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-propoxypropoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide?

The IUPAC name of 3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-propoxypropoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide (CID 130250957) is 3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-propoxypropoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide.

What is the SMILES notation for 3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-propoxypropoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide?

The canonical SMILES for 3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-propoxypropoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide is CCCOCC(C)(COCCC(=O)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)C(O)C1O)COCCC(=O)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)C(O)C1O.

What is the InChIKey of 3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-propoxypropoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide?

The InChIKey is CAUOYRYDHZWHIP-YPHIUAKDSA-N. The full InChI is InChI=1S/C38H72N2O21/c1-3-8-55-23-38(2,24-56-9-4-28(43)39-6-11-51-13-15-53-17-19-58-36-34(49)32(47)30(45)26(21-41)60-36)25-57-10-5-29(44)40-7-12-52-14-16-54-18-20-59-37-35(50)33(48)31(46)27(22-42)61-37/h26-27,30-37,41-42,45-50H,3-25H2,1-2H3,(H,39,43)(H,40,44)/t26?,27?,30-,31-,32?,33?,34?,35?,36+,37+,38?/m1/s1.

What are the key properties of 3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-propoxypropoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide?

3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-propoxypropoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide has a molecular weight of 892.99 g/mol, XLogP of -4.84, 36 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-propoxypropoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 130250957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).