methyl 4-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate

C39H49N4O8PS — CID 124630345

About methyl 4-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate

methyl 4-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate (PubChem CID 124630345) has the molecular formula C39H49N4O8PS and a molecular weight of 764.88 g/mol. Its IUPAC name is methyl 4-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate
• PubChem CID: 124630345
• Molecular Formula: C39H49N4O8PS
• Molecular Weight: 764.88 g/mol
• Exact Mass: 764.30
• IUPAC Name: methyl 4-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate
• SMILES: COC(=O)c1ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@@H]23)cc1P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H49N4O8PS/c1-48-38(46)31-17-16-28(26-33(31)52(29-10-4-2-5-11-29)30-12-6-3-7-13-30)37(45)41-19-21-50-23-25-51-24-22-49-20-18-40-35(44)15-9-8-14-34-36-32(27-53-34)42-39(47)43-36/h2-7,10-13,16-17,26,32,34,36H,8-9,14-15,18-25,27H2,1H3,(H,40,44)(H,41,45)(H2,42,43,47)/t32-,34+,36-/m1/s1
• InChIKey: CNGFGHYINHACJX-HKAUHCRWSA-N
• XLogP: 2.85
• TPSA: 153.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.88
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate?

The IUPAC name of methyl 4-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate (CID 124630345) is methyl 4-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate.

What is the SMILES notation for methyl 4-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate?

The canonical SMILES for methyl 4-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate is COC(=O)c1ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@@H]23)cc1P(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl 4-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate?

The InChIKey is CNGFGHYINHACJX-HKAUHCRWSA-N. The full InChI is InChI=1S/C39H49N4O8PS/c1-48-38(46)31-17-16-28(26-33(31)52(29-10-4-2-5-11-29)30-12-6-3-7-13-30)37(45)41-19-21-50-23-25-51-24-22-49-20-18-40-35(44)15-9-8-14-34-36-32(27-53-34)42-39(47)43-36/h2-7,10-13,16-17,26,32,34,36H,8-9,14-15,18-25,27H2,1H3,(H,40,44)(H,41,45)(H2,42,43,47)/t32-,34+,36-/m1/s1.

What are the key properties of methyl 4-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate?

methyl 4-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate has a molecular weight of 764.88 g/mol, XLogP of 2.85, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate is sourced from PubChem (CID 124630345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).