methyl 5-[3-[[5-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]propoxy]-2-methoxybenzoate

C37H59N5O11S — CID 170342340

About methyl 5-[3-[[5-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]propoxy]-2-methoxybenzoate

methyl 5-[3-[[5-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]propoxy]-2-methoxybenzoate (PubChem CID 170342340) has the molecular formula C37H59N5O11S and a molecular weight of 781.97 g/mol. Its IUPAC name is methyl 5-[3-[[5-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]propoxy]-2-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 5-[3-[[5-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]propoxy]-2-methoxybenzoate
• PubChem CID: 170342340
• Molecular Formula: C37H59N5O11S
• Molecular Weight: 781.97 g/mol
• Exact Mass: 781.39
• IUPAC Name: methyl 5-[3-[[5-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]propoxy]-2-methoxybenzoate
• SMILES: COC(=O)c1cc(OCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)ccc1OC
• InChI: InChI=1S/C37H59N5O11S/c1-48-30-14-13-27(25-28(30)36(46)49-2)53-20-8-17-40-34(45)12-5-11-33(44)39-16-7-19-51-22-24-52-23-21-50-18-6-15-38-32(43)10-4-3-9-31-35-29(26-54-31)41-37(47)42-35/h13-14,25,29,31,35H,3-12,15-24,26H2,1-2H3,(H,38,43)(H,39,44)(H,40,45)(H2,41,42,47)/t29-,31-,35-/m0/s1
• InChIKey: RWOKCDVCTKZGFE-SVFJEUMRSA-N
• XLogP: 2.33
• TPSA: 200.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.97
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 methyl 5-[3-[[5-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]propoxy]-2-methoxybenzoate?

The IUPAC name of methyl 5-[3-[[5-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]propoxy]-2-methoxybenzoate (CID 170342340) is methyl 5-[3-[[5-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]propoxy]-2-methoxybenzoate.

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

The canonical SMILES for methyl 5-[3-[[5-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]propoxy]-2-methoxybenzoate is COC(=O)c1cc(OCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)ccc1OC.

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

The InChIKey is RWOKCDVCTKZGFE-SVFJEUMRSA-N. The full InChI is InChI=1S/C37H59N5O11S/c1-48-30-14-13-27(25-28(30)36(46)49-2)53-20-8-17-40-34(45)12-5-11-33(44)39-16-7-19-51-22-24-52-23-21-50-18-6-15-38-32(43)10-4-3-9-31-35-29(26-54-31)41-37(47)42-35/h13-14,25,29,31,35H,3-12,15-24,26H2,1-2H3,(H,38,43)(H,39,44)(H,40,45)(H2,41,42,47)/t29-,31-,35-/m0/s1.

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

methyl 5-[3-[[5-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]propoxy]-2-methoxybenzoate has a molecular weight of 781.97 g/mol, XLogP of 2.33, 30 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[[5-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]propoxy]-2-methoxybenzoate is sourced from PubChem (CID 170342340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).