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

C48H89N3O30 — CID 159144350

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

3-[2-methyl-2-[[3-oxo-3-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxyamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]-N-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide (PubChem CID 159144350) has the molecular formula C48H89N3O30 and a molecular weight of 1188.23 g/mol. Its IUPAC name is 3-[2-methyl-2-[[3-oxo-3-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxyamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]-N-[2-[2-[2-[(2S,4S,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-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxyamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]-N-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
• PubChem CID: 159144350
• Molecular Formula: C48H89N3O30
• Molecular Weight: 1188.23 g/mol
• Exact Mass: 1187.55
• IUPAC Name: 3-[2-methyl-2-[[3-oxo-3-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxyamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]-N-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
• SMILES: CC(COCCC(=O)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(COCCC(=O)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)COCCC(=O)NOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C48H89N3O30/c1-48(29-74-9-4-35(57)51-78-23-19-71-18-22-77-47-44(66)41(63)38(60)32(26-54)81-47,27-72-7-2-33(55)49-5-10-67-12-14-69-16-20-75-45-42(64)39(61)36(58)30(24-52)79-45)28-73-8-3-34(56)50-6-11-68-13-15-70-17-21-76-46-43(65)40(62)37(59)31(25-53)80-46/h30-32,36-47,52-54,58-66H,2-29H2,1H3,(H,49,55)(H,50,56)(H,51,57)/t30?,31?,32?,36-,37-,38-,39+,40+,41+,42?,43?,44?,45+,46+,47+,48?/m1/s1
• InChIKey: ADUAMNHNCHLYGT-WDSXFLLRSA-N
• XLogP: -8.97
• TPSA: 468.51 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 46
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.23
LogP ≤ 5	-8.97
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-2-[[3-oxo-3-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxyamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]-N-[2-[2-[2-[(2S,4S,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-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxyamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]-N-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide (CID 159144350) is 3-[2-methyl-2-[[3-oxo-3-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxyamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]-N-[2-[2-[2-[(2S,4S,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-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxyamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]-N-[2-[2-[2-[(2S,4S,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-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxyamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]-N-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide is CC(COCCC(=O)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(COCCC(=O)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)COCCC(=O)NOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.

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

The InChIKey is ADUAMNHNCHLYGT-WDSXFLLRSA-N. The full InChI is InChI=1S/C48H89N3O30/c1-48(29-74-9-4-35(57)51-78-23-19-71-18-22-77-47-44(66)41(63)38(60)32(26-54)81-47,27-72-7-2-33(55)49-5-10-67-12-14-69-16-20-75-45-42(64)39(61)36(58)30(24-52)79-45)28-73-8-3-34(56)50-6-11-68-13-15-70-17-21-76-46-43(65)40(62)37(59)31(25-53)80-46/h30-32,36-47,52-54,58-66H,2-29H2,1H3,(H,49,55)(H,50,56)(H,51,57)/t30?,31?,32?,36-,37-,38-,39+,40+,41+,42?,43?,44?,45+,46+,47+,48?/m1/s1.

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

3-[2-methyl-2-[[3-oxo-3-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxyamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]-N-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide has a molecular weight of 1188.23 g/mol, XLogP of -8.97, 46 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-2-[[3-oxo-3-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxyamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]-N-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 159144350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).