5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[4-[4-[3-[[2-[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenoxy]acetyl]amino]propoxy]benzoyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C59H73N7O16S — CID 155523292

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[4-[4-[3-[[2-[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenoxy]acetyl]amino]propoxy]benzoyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[4-[4-[3-[[2-[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenoxy]acetyl]amino]propoxy]benzoyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 155523292) has the molecular formula C59H73N7O16S and a molecular weight of 1168.33 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-[2-[2-[2-[2-[4-[[4-[4-[3-[[2-[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenoxy]acetyl]amino]propoxy]benzoyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-[4-[[4-[4-[3-[[2-[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenoxy]acetyl]amino]propoxy]benzoyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 155523292
• Molecular Formula: C59H73N7O16S
• Molecular Weight: 1168.33 g/mol
• Exact Mass: 1167.48
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[4-[4-[3-[[2-[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenoxy]acetyl]amino]propoxy]benzoyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: COc1ccc(CC2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1OCC(=O)NCCCOc1ccc(C(=O)c2ccc(OCc3cn(CCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)cc2)cc1
• InChI: InChI=1S/C59H73N7O16S/c1-72-46-19-10-38(30-41-34-81-48-32-49(73-2)57(74-3)58(75-4)53(48)56(41)70)31-47(46)82-36-52(68)60-20-7-23-79-43-15-11-39(12-16-43)55(69)40-13-17-44(18-14-40)80-35-42-33-66(65-64-42)22-25-77-27-29-78-28-26-76-24-21-61-51(67)9-6-5-8-50-54-45(37-83-50)62-59(71)63-54/h10-19,31-33,41,45,50,54H,5-9,20-30,34-37H2,1-4H3,(H,60,68)(H,61,67)(H2,62,63,71)/t41?,45-,50-,54-/m0/s1
• InChIKey: ZTJOCDUDIVQZDR-DVNQVLBESA-N
• XLogP: 5.41
• TPSA: 265.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.33
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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-[2-[2-[2-[2-[4-[[4-[4-[3-[[2-[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenoxy]acetyl]amino]propoxy]benzoyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-[4-[[4-[4-[3-[[2-[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenoxy]acetyl]amino]propoxy]benzoyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 155523292) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[4-[4-[3-[[2-[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenoxy]acetyl]amino]propoxy]benzoyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-[4-[[4-[4-[3-[[2-[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenoxy]acetyl]amino]propoxy]benzoyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-[4-[[4-[4-[3-[[2-[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenoxy]acetyl]amino]propoxy]benzoyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is COc1ccc(CC2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1OCC(=O)NCCCOc1ccc(C(=O)c2ccc(OCc3cn(CCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)cc2)cc1.

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-[2-[2-[2-[2-[4-[[4-[4-[3-[[2-[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenoxy]acetyl]amino]propoxy]benzoyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is ZTJOCDUDIVQZDR-DVNQVLBESA-N. The full InChI is InChI=1S/C59H73N7O16S/c1-72-46-19-10-38(30-41-34-81-48-32-49(73-2)57(74-3)58(75-4)53(48)56(41)70)31-47(46)82-36-52(68)60-20-7-23-79-43-15-11-39(12-16-43)55(69)40-13-17-44(18-14-40)80-35-42-33-66(65-64-42)22-25-77-27-29-78-28-26-76-24-21-61-51(67)9-6-5-8-50-54-45(37-83-50)62-59(71)63-54/h10-19,31-33,41,45,50,54H,5-9,20-30,34-37H2,1-4H3,(H,60,68)(H,61,67)(H2,62,63,71)/t41?,45-,50-,54-/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-[2-[2-[2-[2-[4-[[4-[4-[3-[[2-[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenoxy]acetyl]amino]propoxy]benzoyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[4-[4-[3-[[2-[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenoxy]acetyl]amino]propoxy]benzoyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 1168.33 g/mol, XLogP of 5.41, 36 rotatable bonds, 4 hydrogen bond donors, and 20 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-[2-[2-[2-[2-[4-[[4-[4-[3-[[2-[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenoxy]acetyl]amino]propoxy]benzoyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 155523292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).