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

C49H91N3O30 — CID 147702843

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

3-[3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide (PubChem CID 147702843) has the molecular formula C49H91N3O30 and a molecular weight of 1202.26 g/mol. Its IUPAC name is 3-[3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
• PubChem CID: 147702843
• Molecular Formula: C49H91N3O30
• Molecular Weight: 1202.26 g/mol
• Exact Mass: 1201.57
• IUPAC Name: 3-[3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
• SMILES: O=C(CCOCC(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)[C@H]1O)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C49H91N3O30/c53-25-32-38(59)41(62)44(65)47(80-32)77-22-19-71-16-13-68-10-4-50-35(56)1-7-74-28-31(29-75-8-2-36(57)51-5-11-69-14-17-72-20-23-78-48-45(66)42(63)39(60)33(26-54)81-48)30-76-9-3-37(58)52-6-12-70-15-18-73-21-24-79-49-46(67)43(64)40(61)34(27-55)82-49/h31-34,38-49,53-55,59-67H,1-30H2,(H,50,56)(H,51,57)(H,52,58)/t31?,32?,33?,34?,38-,39-,40-,41?,42?,43?,44-,45?,46?,47+,48+,49+/m1/s1
• InChIKey: GTEUGQPPBICFIH-CBIIZXLVSA-N
• XLogP: -9.28
• TPSA: 468.51 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 48
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.26
LogP ≤ 5	-9.28
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide (CID 147702843) is 3-[3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-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-[3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide?

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

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

The InChIKey is GTEUGQPPBICFIH-CBIIZXLVSA-N. The full InChI is InChI=1S/C49H91N3O30/c53-25-32-38(59)41(62)44(65)47(80-32)77-22-19-71-16-13-68-10-4-50-35(56)1-7-74-28-31(29-75-8-2-36(57)51-5-11-69-14-17-72-20-23-78-48-45(66)42(63)39(60)33(26-54)81-48)30-76-9-3-37(58)52-6-12-70-15-18-73-21-24-79-49-46(67)43(64)40(61)34(27-55)82-49/h31-34,38-49,53-55,59-67H,1-30H2,(H,50,56)(H,51,57)(H,52,58)/t31?,32?,33?,34?,38-,39-,40-,41?,42?,43?,44-,45?,46?,47+,48+,49+/m1/s1.

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

3-[3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide has a molecular weight of 1202.26 g/mol, XLogP of -9.28, 48 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 147702843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).