N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[2-(dipropylamino)ethylamino]hex-5-enamide

C35H66N6O6S — CID 135251542

About N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[2-(dipropylamino)ethylamino]hex-5-enamide

N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[2-(dipropylamino)ethylamino]hex-5-enamide (PubChem CID 135251542) has the molecular formula C35H66N6O6S and a molecular weight of 699.02 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[2-(dipropylamino)ethylamino]hex-5-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[2-(dipropylamino)ethylamino]hex-5-enamide
• PubChem CID: 135251542
• Molecular Formula: C35H66N6O6S
• Molecular Weight: 699.02 g/mol
• Exact Mass: 698.48
• IUPAC Name: N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[2-(dipropylamino)ethylamino]hex-5-enamide
• SMILES: C=C(CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@]21C)NCCN(CCC)CCC
• InChI: InChI=1S/C35H66N6O6S/c1-5-19-41(20-6-2)21-18-36-29(3)12-9-15-33(43)38-17-11-23-46-25-27-47-26-24-45-22-10-16-37-32(42)14-8-7-13-31-35(4)30(28-48-31)39-34(44)40-35/h30-31,36H,3,5-28H2,1-2,4H3,(H,37,42)(H,38,43)(H2,39,40,44)/t30-,31-,35-/m0/s1
• InChIKey: BTSHRDULSVBKAG-WQDXIGEJSA-N
• XLogP: 3.56
• TPSA: 142.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.02
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[2-(dipropylamino)ethylamino]hex-5-enamide?

The IUPAC name of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[2-(dipropylamino)ethylamino]hex-5-enamide (CID 135251542) is N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[2-(dipropylamino)ethylamino]hex-5-enamide.

What is the SMILES notation for N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[2-(dipropylamino)ethylamino]hex-5-enamide?

The canonical SMILES for N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[2-(dipropylamino)ethylamino]hex-5-enamide is C=C(CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@]21C)NCCN(CCC)CCC.

What is the InChIKey of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[2-(dipropylamino)ethylamino]hex-5-enamide?

The InChIKey is BTSHRDULSVBKAG-WQDXIGEJSA-N. The full InChI is InChI=1S/C35H66N6O6S/c1-5-19-41(20-6-2)21-18-36-29(3)12-9-15-33(43)38-17-11-23-46-25-27-47-26-24-45-22-10-16-37-32(42)14-8-7-13-31-35(4)30(28-48-31)39-34(44)40-35/h30-31,36H,3,5-28H2,1-2,4H3,(H,37,42)(H,38,43)(H2,39,40,44)/t30-,31-,35-/m0/s1.

What are the key properties of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[2-(dipropylamino)ethylamino]hex-5-enamide?

N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[2-(dipropylamino)ethylamino]hex-5-enamide has a molecular weight of 699.02 g/mol, XLogP of 3.56, 31 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[2-(dipropylamino)ethylamino]hex-5-enamide is sourced from PubChem (CID 135251542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).