4-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide

C70H109N11O16S — CID 163658646

About 4-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide

4-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide (PubChem CID 163658646) has the molecular formula C70H109N11O16S and a molecular weight of 1392.77 g/mol. Its IUPAC name is 4-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide
• PubChem CID: 163658646
• Molecular Formula: C70H109N11O16S
• Molecular Weight: 1392.77 g/mol
• Exact Mass: 1391.78
• IUPAC Name: 4-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide
• SMILES: COc1cc2c(Nc3ccc(NC(=O)c4ccc(CNCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(O)N[C@@H]65)cc4)cc3)ncnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C70H109N11O16S/c1-87-61-49-58-59(50-62(61)97-30-10-27-81-28-33-90-34-29-81)75-53-76-68(58)77-56-19-21-57(22-20-56)78-69(85)55-17-15-54(16-18-55)51-71-25-31-88-35-37-91-39-41-93-43-45-95-47-48-96-46-44-94-42-40-92-38-36-89-32-26-74-66(84)13-5-3-9-23-72-64(82)12-4-2-8-24-73-65(83)14-7-6-11-63-67-60(52-98-63)79-70(86)80-67/h15-22,49-50,53,60,63,67,70-71,79-80,86H,2-14,23-48,51-52H2,1H3,(H,72,82)(H,73,83)(H,74,84)(H,78,85)(H,75,76,77)/t60-,63-,67-,70?/m0/s1
• InChIKey: ISLIIRYQKMEMMN-NVDWMLQYSA-N
• XLogP: 5.31
• TPSA: 315.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 56
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1392.77
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide?

The IUPAC name of 4-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide (CID 163658646) is 4-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide.

What is the SMILES notation for 4-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide?

The canonical SMILES for 4-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide is COc1cc2c(Nc3ccc(NC(=O)c4ccc(CNCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(O)N[C@@H]65)cc4)cc3)ncnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 4-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide?

The InChIKey is ISLIIRYQKMEMMN-NVDWMLQYSA-N. The full InChI is InChI=1S/C70H109N11O16S/c1-87-61-49-58-59(50-62(61)97-30-10-27-81-28-33-90-34-29-81)75-53-76-68(58)77-56-19-21-57(22-20-56)78-69(85)55-17-15-54(16-18-55)51-71-25-31-88-35-37-91-39-41-93-43-45-95-47-48-96-46-44-94-42-40-92-38-36-89-32-26-74-66(84)13-5-3-9-23-72-64(82)12-4-2-8-24-73-65(83)14-7-6-11-63-67-60(52-98-63)79-70(86)80-67/h15-22,49-50,53,60,63,67,70-71,79-80,86H,2-14,23-48,51-52H2,1H3,(H,72,82)(H,73,83)(H,74,84)(H,78,85)(H,75,76,77)/t60-,63-,67-,70?/m0/s1.

What are the key properties of 4-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide?

4-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide has a molecular weight of 1392.77 g/mol, XLogP of 5.31, 56 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[6-[5-[(3aS,4S,6aR)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 163658646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).