N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[4-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide

C57H77ClFN11O9S — CID 91198063

About N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[4-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide

N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[4-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide (PubChem CID 91198063) has the molecular formula C57H77ClFN11O9S and a molecular weight of 1146.83 g/mol. Its IUPAC name is N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[4-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide.

Molecular Properties

• Compound Name: N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[4-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide
• PubChem CID: 91198063
• Molecular Formula: C57H77ClFN11O9S
• Molecular Weight: 1146.83 g/mol
• Exact Mass: 1145.53
• IUPAC Name: N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[4-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide
• SMILES: CN(CC=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1)CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C57H77ClFN11O9S/c1-70(27-9-20-55(74)67-44-15-7-14-43(35-44)65-50-37-51(64-40-63-50)66-45-21-22-48(46(58)36-45)79-38-41-12-6-13-42(59)34-41)26-5-4-23-60-53(72)18-8-19-54(73)62-25-11-29-77-31-33-78-32-30-76-28-10-24-61-52(71)17-3-2-16-49-56-47(39-80-49)68-57(75)69-56/h6-7,9,12-15,20-22,34-37,40,47,49,56H,2-5,8,10-11,16-19,23-33,38-39H2,1H3,(H,60,72)(H,61,71)(H,62,73)(H,67,74)(H2,68,69,75)(H2,63,64,65,66)/t47-,49-,56-/m0/s1
• InChIKey: AQFIOQYHTTVQLS-VTMVMAMXSA-N
• XLogP: 7.62
• TPSA: 247.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1146.83
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[4-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide?

The IUPAC name of N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[4-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide (CID 91198063) is N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[4-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide.

What is the SMILES notation for N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[4-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide?

The canonical SMILES for N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[4-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide is CN(CC=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1)CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[4-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide?

The InChIKey is AQFIOQYHTTVQLS-VTMVMAMXSA-N. The full InChI is InChI=1S/C57H77ClFN11O9S/c1-70(27-9-20-55(74)67-44-15-7-14-43(35-44)65-50-37-51(64-40-63-50)66-45-21-22-48(46(58)36-45)79-38-41-12-6-13-42(59)34-41)26-5-4-23-60-53(72)18-8-19-54(73)62-25-11-29-77-31-33-78-32-30-76-28-10-24-61-52(71)17-3-2-16-49-56-47(39-80-49)68-57(75)69-56/h6-7,9,12-15,20-22,34-37,40,47,49,56H,2-5,8,10-11,16-19,23-33,38-39H2,1H3,(H,60,72)(H,61,71)(H,62,73)(H,67,74)(H2,68,69,75)(H2,63,64,65,66)/t47-,49-,56-/m0/s1.

What are the key properties of N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[4-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide?

N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[4-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide has a molecular weight of 1146.83 g/mol, XLogP of 7.62, 39 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[4-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide is sourced from PubChem (CID 91198063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).