3-[9-azido-4-oxo-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[2-[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]nonoxy]-N-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide

C56H102N6O31 — CID 173382624

About 3-[9-azido-4-oxo-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[2-[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]nonoxy]-N-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide

3-[9-azido-4-oxo-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[2-[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]nonoxy]-N-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide (PubChem CID 173382624) has the molecular formula C56H102N6O31 and a molecular weight of 1355.44 g/mol. Its IUPAC name is 3-[9-azido-4-oxo-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[2-[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]nonoxy]-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-[9-azido-4-oxo-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[2-[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]nonoxy]-N-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
• PubChem CID: 173382624
• Molecular Formula: C56H102N6O31
• Molecular Weight: 1355.44 g/mol
• Exact Mass: 1354.66
• IUPAC Name: 3-[9-azido-4-oxo-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[2-[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]nonoxy]-N-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
• SMILES: [N-]=[N+]=NCCCCCC(=O)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)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C56H102N6O31/c57-62-61-8-3-1-2-4-37(66)30-56(34-85-12-5-41(67)58-9-15-79-18-21-82-24-27-88-53-50(76)47(73)44(70)38(31-63)91-53,35-86-13-6-42(68)59-10-16-80-19-22-83-25-28-89-54-51(77)48(74)45(71)39(32-64)92-54)36-87-14-7-43(69)60-11-17-81-20-23-84-26-29-90-55-52(78)49(75)46(72)40(33-65)93-55/h38-40,44-55,63-65,70-78H,1-36H2,(H,58,67)(H,59,68)(H,60,69)/t38?,39?,40?,44-,45-,46-,47+,48+,49+,50?,51?,52?,53-,54+,55+,56?/m1/s1
• InChIKey: KZHDDDBBECNTCM-BUXHGDEKSA-N
• XLogP: -7.08
• TPSA: 534.34 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 32
• Rotatable Bonds: 56
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.44
LogP ≤ 5	-7.08
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-azido-4-oxo-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[2-[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]nonoxy]-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-[9-azido-4-oxo-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[2-[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]nonoxy]-N-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide (CID 173382624) is 3-[9-azido-4-oxo-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[2-[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]nonoxy]-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-[9-azido-4-oxo-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[2-[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]nonoxy]-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-[9-azido-4-oxo-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[2-[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]nonoxy]-N-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide is [N-]=[N+]=NCCCCCC(=O)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)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.

What is the InChIKey of 3-[9-azido-4-oxo-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[2-[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]nonoxy]-N-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide?

The InChIKey is KZHDDDBBECNTCM-BUXHGDEKSA-N. The full InChI is InChI=1S/C56H102N6O31/c57-62-61-8-3-1-2-4-37(66)30-56(34-85-12-5-41(67)58-9-15-79-18-21-82-24-27-88-53-50(76)47(73)44(70)38(31-63)91-53,35-86-13-6-42(68)59-10-16-80-19-22-83-25-28-89-54-51(77)48(74)45(71)39(32-64)92-54)36-87-14-7-43(69)60-11-17-81-20-23-84-26-29-90-55-52(78)49(75)46(72)40(33-65)93-55/h38-40,44-55,63-65,70-78H,1-36H2,(H,58,67)(H,59,68)(H,60,69)/t38?,39?,40?,44-,45-,46-,47+,48+,49+,50?,51?,52?,53-,54+,55+,56?/m1/s1.

What are the key properties of 3-[9-azido-4-oxo-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[2-[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]nonoxy]-N-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide?

3-[9-azido-4-oxo-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[2-[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]nonoxy]-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 1355.44 g/mol, XLogP of -7.08, 56 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-azido-4-oxo-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[2-[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]nonoxy]-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 173382624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).