N-(2-amino-4-fluorophenyl)-4-[5-[3-[3-[5,9-dioxo-13-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]tridecoxy]propoxy]propoxy]pentanoyl]benzamide

C55H83FN4O12S — CID 165087085

About N-(2-amino-4-fluorophenyl)-4-[5-[3-[3-[5,9-dioxo-13-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]tridecoxy]propoxy]propoxy]pentanoyl]benzamide

N-(2-amino-4-fluorophenyl)-4-[5-[3-[3-[5,9-dioxo-13-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]tridecoxy]propoxy]propoxy]pentanoyl]benzamide (PubChem CID 165087085) has the molecular formula C55H83FN4O12S and a molecular weight of 1043.35 g/mol. Its IUPAC name is N-(2-amino-4-fluorophenyl)-4-[5-[3-[3-[5,9-dioxo-13-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]tridecoxy]propoxy]propoxy]pentanoyl]benzamide.

Molecular Properties

• Compound Name: N-(2-amino-4-fluorophenyl)-4-[5-[3-[3-[5,9-dioxo-13-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]tridecoxy]propoxy]propoxy]pentanoyl]benzamide
• PubChem CID: 165087085
• Molecular Formula: C55H83FN4O12S
• Molecular Weight: 1043.35 g/mol
• Exact Mass: 1042.57
• IUPAC Name: N-(2-amino-4-fluorophenyl)-4-[5-[3-[3-[5,9-dioxo-13-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]tridecoxy]propoxy]propoxy]pentanoyl]benzamide
• SMILES: Nc1cc(F)ccc1NC(=O)c1ccc(C(=O)CCCCOCCCOCCCOCCCCC(=O)CCCC(=O)CCCCOCCOCCOCCCCC(=O)CCCC[C@@H]2SCC3NC(=O)NC32)cc1
• InChI: InChI=1S/C55H83FN4O12S/c56-44-26-27-49(48(57)40-44)58-54(65)43-24-22-42(23-25-43)51(64)20-6-10-29-68-33-13-35-69-34-12-32-67-28-7-3-16-46(62)18-11-19-47(63)17-5-9-31-71-37-39-72-38-36-70-30-8-4-15-45(61)14-1-2-21-52-53-50(41-73-52)59-55(66)60-53/h22-27,40,50,52-53H,1-21,28-39,41,57H2,(H,58,65)(H2,59,60,66)/t50?,52-,53?/m0/s1
• InChIKey: WBTLZUMDKQGVSW-CQNMMXLBSA-N
• XLogP: 9.01
• TPSA: 219.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 46
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.35
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-fluorophenyl)-4-[5-[3-[3-[5,9-dioxo-13-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]tridecoxy]propoxy]propoxy]pentanoyl]benzamide?

The IUPAC name of N-(2-amino-4-fluorophenyl)-4-[5-[3-[3-[5,9-dioxo-13-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]tridecoxy]propoxy]propoxy]pentanoyl]benzamide (CID 165087085) is N-(2-amino-4-fluorophenyl)-4-[5-[3-[3-[5,9-dioxo-13-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]tridecoxy]propoxy]propoxy]pentanoyl]benzamide.

What is the SMILES notation for N-(2-amino-4-fluorophenyl)-4-[5-[3-[3-[5,9-dioxo-13-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]tridecoxy]propoxy]propoxy]pentanoyl]benzamide?

The canonical SMILES for N-(2-amino-4-fluorophenyl)-4-[5-[3-[3-[5,9-dioxo-13-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]tridecoxy]propoxy]propoxy]pentanoyl]benzamide is Nc1cc(F)ccc1NC(=O)c1ccc(C(=O)CCCCOCCCOCCCOCCCCC(=O)CCCC(=O)CCCCOCCOCCOCCCCC(=O)CCCC[C@@H]2SCC3NC(=O)NC32)cc1.

What is the InChIKey of N-(2-amino-4-fluorophenyl)-4-[5-[3-[3-[5,9-dioxo-13-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]tridecoxy]propoxy]propoxy]pentanoyl]benzamide?

The InChIKey is WBTLZUMDKQGVSW-CQNMMXLBSA-N. The full InChI is InChI=1S/C55H83FN4O12S/c56-44-26-27-49(48(57)40-44)58-54(65)43-24-22-42(23-25-43)51(64)20-6-10-29-68-33-13-35-69-34-12-32-67-28-7-3-16-46(62)18-11-19-47(63)17-5-9-31-71-37-39-72-38-36-70-30-8-4-15-45(61)14-1-2-21-52-53-50(41-73-52)59-55(66)60-53/h22-27,40,50,52-53H,1-21,28-39,41,57H2,(H,58,65)(H2,59,60,66)/t50?,52-,53?/m0/s1.

What are the key properties of N-(2-amino-4-fluorophenyl)-4-[5-[3-[3-[5,9-dioxo-13-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]tridecoxy]propoxy]propoxy]pentanoyl]benzamide?

N-(2-amino-4-fluorophenyl)-4-[5-[3-[3-[5,9-dioxo-13-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]tridecoxy]propoxy]propoxy]pentanoyl]benzamide has a molecular weight of 1043.35 g/mol, XLogP of 9.01, 46 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-4-fluorophenyl)-4-[5-[3-[3-[5,9-dioxo-13-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]tridecoxy]propoxy]propoxy]pentanoyl]benzamide is sourced from PubChem (CID 165087085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).