N-(2-aminoethyl)-3,5-bis[5-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]pentanoyl]benzamide

C55H88N6O13S2 — CID 159458474

About N-(2-aminoethyl)-3,5-bis[5-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]pentanoyl]benzamide

N-(2-aminoethyl)-3,5-bis[5-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]pentanoyl]benzamide (PubChem CID 159458474) has the molecular formula C55H88N6O13S2 and a molecular weight of 1105.47 g/mol. Its IUPAC name is N-(2-aminoethyl)-3,5-bis[5-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]pentanoyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-3,5-bis[5-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]pentanoyl]benzamide
• PubChem CID: 159458474
• Molecular Formula: C55H88N6O13S2
• Molecular Weight: 1105.47 g/mol
• Exact Mass: 1104.59
• IUPAC Name: N-(2-aminoethyl)-3,5-bis[5-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]pentanoyl]benzamide
• SMILES: NCCNC(=O)c1cc(C(=O)CCCCOCCOCCOCCCCC(=O)CCCCC2SCC3NC(=O)NC32)cc(C(=O)CCCCOCCOCCOCCCCC(=O)CCCCC2SCC3NC(=O)NC32)c1
• InChI: InChI=1S/C55H88N6O13S2/c56-21-22-57-53(66)42-36-40(47(64)17-7-11-25-71-29-33-73-31-27-69-23-9-5-15-43(62)13-1-3-19-49-51-45(38-75-49)58-54(67)60-51)35-41(37-42)48(65)18-8-12-26-72-30-34-74-32-28-70-24-10-6-16-44(63)14-2-4-20-50-52-46(39-76-50)59-55(68)61-52/h35-37,45-46,49-52H,1-34,38-39,56H2,(H,57,66)(H2,58,60,67)(H2,59,61,68)
• InChIKey: LUGZUGNQSGFBST-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 261.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 47
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1105.47
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-(2-aminoethyl)-3,5-bis[5-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]pentanoyl]benzamide?

The IUPAC name of N-(2-aminoethyl)-3,5-bis[5-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]pentanoyl]benzamide (CID 159458474) is N-(2-aminoethyl)-3,5-bis[5-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]pentanoyl]benzamide.

What is the SMILES notation for N-(2-aminoethyl)-3,5-bis[5-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]pentanoyl]benzamide?

The canonical SMILES for N-(2-aminoethyl)-3,5-bis[5-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]pentanoyl]benzamide is NCCNC(=O)c1cc(C(=O)CCCCOCCOCCOCCCCC(=O)CCCCC2SCC3NC(=O)NC32)cc(C(=O)CCCCOCCOCCOCCCCC(=O)CCCCC2SCC3NC(=O)NC32)c1.

What is the InChIKey of N-(2-aminoethyl)-3,5-bis[5-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]pentanoyl]benzamide?

The InChIKey is LUGZUGNQSGFBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H88N6O13S2/c56-21-22-57-53(66)42-36-40(47(64)17-7-11-25-71-29-33-73-31-27-69-23-9-5-15-43(62)13-1-3-19-49-51-45(38-75-49)58-54(67)60-51)35-41(37-42)48(65)18-8-12-26-72-30-34-74-32-28-70-24-10-6-16-44(63)14-2-4-20-50-52-46(39-76-50)59-55(68)61-52/h35-37,45-46,49-52H,1-34,38-39,56H2,(H,57,66)(H2,58,60,67)(H2,59,61,68).

What are the key properties of N-(2-aminoethyl)-3,5-bis[5-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]pentanoyl]benzamide?

N-(2-aminoethyl)-3,5-bis[5-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]pentanoyl]benzamide has a molecular weight of 1105.47 g/mol, XLogP of 6.11, 47 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-3,5-bis[5-[2-[2-[5-oxo-9-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)nonoxy]ethoxy]ethoxy]pentanoyl]benzamide is sourced from PubChem (CID 159458474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).