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

C50H70N8O9S — CID 159365030

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

N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide (PubChem CID 159365030) has the molecular formula C50H70N8O9S and a molecular weight of 959.22 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide
• PubChem CID: 159365030
• Molecular Formula: C50H70N8O9S
• Molecular Weight: 959.22 g/mol
• Exact Mass: 958.50
• IUPAC Name: N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide
• SMILES: C=CC(=O)Cc1cccc(Nc2nc(Nc3cccc(OCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5CC(=O)N[C@@H]54)c3)ncc2C)c1
• InChI: InChI=1S/C50H70N8O9S/c1-3-41(59)31-37-12-6-13-39(30-37)55-49-36(2)34-54-50(58-49)56-40-14-7-15-42(33-40)67-25-11-22-53-46(62)19-8-18-45(61)52-21-10-24-65-27-29-66-28-26-64-23-9-20-51-44(60)17-5-4-16-43-48-38(35-68-43)32-47(63)57-48/h3,6-7,12-15,30,33-34,38,43,48H,1,4-5,8-11,16-29,31-32,35H2,2H3,(H,51,60)(H,52,61)(H,53,62)(H,57,63)(H2,54,55,56,58)/t38-,43-,48-/m0/s1
• InChIKey: LJADBDHOZCTIKA-UQYGQTPGSA-N
• XLogP: 5.87
• TPSA: 220.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	959.22
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide?

The IUPAC name of N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide (CID 159365030) is N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide.

What is the SMILES notation for N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide?

The canonical SMILES for N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide is C=CC(=O)Cc1cccc(Nc2nc(Nc3cccc(OCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5CC(=O)N[C@@H]54)c3)ncc2C)c1.

What is the InChIKey of N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide?

The InChIKey is LJADBDHOZCTIKA-UQYGQTPGSA-N. The full InChI is InChI=1S/C50H70N8O9S/c1-3-41(59)31-37-12-6-13-39(30-37)55-49-36(2)34-54-50(58-49)56-40-14-7-15-42(33-40)67-25-11-22-53-46(62)19-8-18-45(61)52-21-10-24-65-27-29-66-28-26-64-23-9-20-51-44(60)17-5-4-16-43-48-38(35-68-43)32-47(63)57-48/h3,6-7,12-15,30,33-34,38,43,48H,1,4-5,8-11,16-29,31-32,35H2,2H3,(H,51,60)(H,52,61)(H,53,62)(H,57,63)(H2,54,55,56,58)/t38-,43-,48-/m0/s1.

What are the key properties of N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide?

N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide has a molecular weight of 959.22 g/mol, XLogP of 5.87, 35 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide is sourced from PubChem (CID 159365030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).