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-[[(E)-4-[3-[(6-aminopyrimidin-4-yl)amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide

C44H69N11O8S — CID 163528951

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-[[(E)-4-[3-[(6-aminopyrimidin-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-[[(E)-4-[3-[(6-aminopyrimidin-4-yl)amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide (PubChem CID 163528951) has the molecular formula C44H69N11O8S and a molecular weight of 912.17 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-[[(E)-4-[3-[(6-aminopyrimidin-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-[[(E)-4-[3-[(6-aminopyrimidin-4-yl)amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide
• PubChem CID: 163528951
• Molecular Formula: C44H69N11O8S
• Molecular Weight: 912.17 g/mol
• Exact Mass: 911.51
• 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-[[(E)-4-[3-[(6-aminopyrimidin-4-yl)amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide
• SMILES: CN(C/C=C/C(=O)Nc1cccc(Nc2cc(N)ncn2)c1)CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C44H69N11O8S/c1-55(22-8-17-42(59)52-34-12-6-11-33(29-34)51-38-30-37(45)49-32-50-38)21-5-4-18-46-40(57)15-7-16-41(58)48-20-10-24-62-26-28-63-27-25-61-23-9-19-47-39(56)14-3-2-13-36-43-35(31-64-36)53-44(60)54-43/h6,8,11-12,17,29-30,32,35-36,43H,2-5,7,9-10,13-16,18-28,31H2,1H3,(H,46,57)(H,47,56)(H,48,58)(H,52,59)(H2,53,54,60)(H3,45,49,50,51)/b17-8+/t35-,36-,43-/m0/s1
• InChIKey: DRGGLCGQWGNZDW-WFMKATIKSA-N
• XLogP: 3.08
• TPSA: 252.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.17
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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-[[(E)-4-[3-[(6-aminopyrimidin-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-[[(E)-4-[3-[(6-aminopyrimidin-4-yl)amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide (CID 163528951) 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-[[(E)-4-[3-[(6-aminopyrimidin-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-[[(E)-4-[3-[(6-aminopyrimidin-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-[[(E)-4-[3-[(6-aminopyrimidin-4-yl)amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide is CN(C/C=C/C(=O)Nc1cccc(Nc2cc(N)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-[[(E)-4-[3-[(6-aminopyrimidin-4-yl)amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide?

The InChIKey is DRGGLCGQWGNZDW-WFMKATIKSA-N. The full InChI is InChI=1S/C44H69N11O8S/c1-55(22-8-17-42(59)52-34-12-6-11-33(29-34)51-38-30-37(45)49-32-50-38)21-5-4-18-46-40(57)15-7-16-41(58)48-20-10-24-62-26-28-63-27-25-61-23-9-19-47-39(56)14-3-2-13-36-43-35(31-64-36)53-44(60)54-43/h6,8,11-12,17,29-30,32,35-36,43H,2-5,7,9-10,13-16,18-28,31H2,1H3,(H,46,57)(H,47,56)(H,48,58)(H,52,59)(H2,53,54,60)(H3,45,49,50,51)/b17-8+/t35-,36-,43-/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-[[(E)-4-[3-[(6-aminopyrimidin-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-[[(E)-4-[3-[(6-aminopyrimidin-4-yl)amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide has a molecular weight of 912.17 g/mol, XLogP of 3.08, 34 rotatable bonds, 8 hydrogen bond donors, and 14 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-[[(E)-4-[3-[(6-aminopyrimidin-4-yl)amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide is sourced from PubChem (CID 163528951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).