5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[[(Z)-2-pyridin-2-ylethenyl]-(2-pyridin-2-ylethyl)amino]propyl]pentanamide

C27H36N6O2S — CID 132992899

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[[(Z)-2-pyridin-2-ylethenyl]-(2-pyridin-2-ylethyl)amino]propyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[[(Z)-2-pyridin-2-ylethenyl]-(2-pyridin-2-ylethyl)amino]propyl]pentanamide (PubChem CID 132992899) has the molecular formula C27H36N6O2S and a molecular weight of 508.69 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[[(Z)-2-pyridin-2-ylethenyl]-(2-pyridin-2-ylethyl)amino]propyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[[(Z)-2-pyridin-2-ylethenyl]-(2-pyridin-2-ylethyl)amino]propyl]pentanamide
• PubChem CID: 132992899
• Molecular Formula: C27H36N6O2S
• Molecular Weight: 508.69 g/mol
• Exact Mass: 508.26
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[[(Z)-2-pyridin-2-ylethenyl]-(2-pyridin-2-ylethyl)amino]propyl]pentanamide
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCN(/C=C\c1ccccn1)CCc1ccccn1
• InChI: InChI=1S/C27H36N6O2S/c34-25(11-2-1-10-24-26-23(20-36-24)31-27(35)32-26)30-16-7-17-33(18-12-21-8-3-5-14-28-21)19-13-22-9-4-6-15-29-22/h3-6,8-9,12,14-15,18,23-24,26H,1-2,7,10-11,13,16-17,19-20H2,(H,30,34)(H2,31,32,35)/b18-12-/t23-,24-,26-/m0/s1
• InChIKey: CDFKIELANILTTK-URNVGIBPSA-N
• XLogP: 3.22
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.69
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[[(Z)-2-pyridin-2-ylethenyl]-(2-pyridin-2-ylethyl)amino]propyl]pentanamide?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[[(Z)-2-pyridin-2-ylethenyl]-(2-pyridin-2-ylethyl)amino]propyl]pentanamide (CID 132992899) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[[(Z)-2-pyridin-2-ylethenyl]-(2-pyridin-2-ylethyl)amino]propyl]pentanamide.

What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[[(Z)-2-pyridin-2-ylethenyl]-(2-pyridin-2-ylethyl)amino]propyl]pentanamide?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[[(Z)-2-pyridin-2-ylethenyl]-(2-pyridin-2-ylethyl)amino]propyl]pentanamide is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCN(/C=C\c1ccccn1)CCc1ccccn1.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[[(Z)-2-pyridin-2-ylethenyl]-(2-pyridin-2-ylethyl)amino]propyl]pentanamide?

The InChIKey is CDFKIELANILTTK-URNVGIBPSA-N. The full InChI is InChI=1S/C27H36N6O2S/c34-25(11-2-1-10-24-26-23(20-36-24)31-27(35)32-26)30-16-7-17-33(18-12-21-8-3-5-14-28-21)19-13-22-9-4-6-15-29-22/h3-6,8-9,12,14-15,18,23-24,26H,1-2,7,10-11,13,16-17,19-20H2,(H,30,34)(H2,31,32,35)/b18-12-/t23-,24-,26-/m0/s1.

What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[[(Z)-2-pyridin-2-ylethenyl]-(2-pyridin-2-ylethyl)amino]propyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[[(Z)-2-pyridin-2-ylethenyl]-(2-pyridin-2-ylethyl)amino]propyl]pentanamide has a molecular weight of 508.69 g/mol, XLogP of 3.22, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[[(Z)-2-pyridin-2-ylethenyl]-(2-pyridin-2-ylethyl)amino]propyl]pentanamide is sourced from PubChem (CID 132992899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).