N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[methyl-[(E)-4-[2-morpholin-4-yl-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]butyl]pentanediamide

C61H84N10O11S — CID 58434671

About N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[methyl-[(E)-4-[2-morpholin-4-yl-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]butyl]pentanediamide

N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[methyl-[(E)-4-[2-morpholin-4-yl-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]butyl]pentanediamide (PubChem CID 58434671) has the molecular formula C61H84N10O11S and a molecular weight of 1165.47 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-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[methyl-[(E)-4-[2-morpholin-4-yl-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]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-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[methyl-[(E)-4-[2-morpholin-4-yl-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]butyl]pentanediamide
• PubChem CID: 58434671
• Molecular Formula: C61H84N10O11S
• Molecular Weight: 1165.47 g/mol
• Exact Mass: 1164.60
• IUPAC Name: N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[methyl-[(E)-4-[2-morpholin-4-yl-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]butyl]pentanediamide
• SMILES: CN(C/C=C/C(=O)Nc1cc(Nc2cc(Oc3ccc(Oc4ccccc4)cc3)ncn2)ccc1N1CCOCC1)CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)C[C@@H]21
• InChI: InChI=1S/C61H84N10O11S/c1-70(29-8-7-26-62-57(73)17-9-18-58(74)64-28-12-34-78-38-40-80-39-37-77-33-11-27-63-56(72)16-6-5-15-54-50-42-60(76)69-52(50)44-83-54)30-10-19-59(75)68-51-41-46(20-25-53(51)71-31-35-79-36-32-71)67-55-43-61(66-45-65-55)82-49-23-21-48(22-24-49)81-47-13-3-2-4-14-47/h2-4,10,13-14,19-25,41,43,45,50,52,54H,5-9,11-12,15-18,26-40,42,44H2,1H3,(H,62,73)(H,63,72)(H,64,74)(H,68,75)(H,69,76)(H,65,66,67)/b19-10+/t50-,52-,54-/m0/s1
• InChIKey: HOFFYLQBZFOLGK-IDBPMUBXSA-N
• XLogP: 7.38
• TPSA: 245.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 39
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1165.47
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[methyl-[(E)-4-[2-morpholin-4-yl-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]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-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[methyl-[(E)-4-[2-morpholin-4-yl-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]butyl]pentanediamide (CID 58434671) is N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[methyl-[(E)-4-[2-morpholin-4-yl-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]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-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[methyl-[(E)-4-[2-morpholin-4-yl-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]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-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[methyl-[(E)-4-[2-morpholin-4-yl-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]butyl]pentanediamide is CN(C/C=C/C(=O)Nc1cc(Nc2cc(Oc3ccc(Oc4ccccc4)cc3)ncn2)ccc1N1CCOCC1)CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)C[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-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[methyl-[(E)-4-[2-morpholin-4-yl-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]butyl]pentanediamide?

The InChIKey is HOFFYLQBZFOLGK-IDBPMUBXSA-N. The full InChI is InChI=1S/C61H84N10O11S/c1-70(29-8-7-26-62-57(73)17-9-18-58(74)64-28-12-34-78-38-40-80-39-37-77-33-11-27-63-56(72)16-6-5-15-54-50-42-60(76)69-52(50)44-83-54)30-10-19-59(75)68-51-41-46(20-25-53(51)71-31-35-79-36-32-71)67-55-43-61(66-45-65-55)82-49-23-21-48(22-24-49)81-47-13-3-2-4-14-47/h2-4,10,13-14,19-25,41,43,45,50,52,54H,5-9,11-12,15-18,26-40,42,44H2,1H3,(H,62,73)(H,63,72)(H,64,74)(H,68,75)(H,69,76)(H,65,66,67)/b19-10+/t50-,52-,54-/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-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[methyl-[(E)-4-[2-morpholin-4-yl-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]butyl]pentanediamide?

N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[methyl-[(E)-4-[2-morpholin-4-yl-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]butyl]pentanediamide has a molecular weight of 1165.47 g/mol, XLogP of 7.38, 39 rotatable bonds, 6 hydrogen bond donors, and 17 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-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[methyl-[(E)-4-[2-morpholin-4-yl-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]butyl]pentanediamide is sourced from PubChem (CID 58434671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).