[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]morpholin-2-yl]methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C57H93ClN6O17S2 — CID 177381206

About [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]morpholin-2-yl]methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]morpholin-2-yl]methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 177381206) has the molecular formula C57H93ClN6O17S2 and a molecular weight of 1233.98 g/mol. Its IUPAC name is [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]morpholin-2-yl]methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]morpholin-2-yl]methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 177381206
• Molecular Formula: C57H93ClN6O17S2
• Molecular Weight: 1233.98 g/mol
• Exact Mass: 1232.57
• IUPAC Name: [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]morpholin-2-yl]methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC[C@H]1CN(C2CCN(c3nccs3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
• InChI: InChI=1S/C57H93ClN6O17S2/c58-47-7-5-46(6-8-47)41-49-43-80-50(42-64(49)48-9-14-63(15-10-48)57-60-13-40-82-57)44-81-54(66)11-16-68-18-20-70-22-24-72-26-28-74-30-32-76-34-36-78-38-39-79-37-35-77-33-31-75-29-27-73-25-23-71-21-19-69-17-12-59-53(65)4-2-1-3-52-55-51(45-83-52)61-56(67)62-55/h5-8,13,40,48-52,55H,1-4,9-12,14-39,41-45H2,(H,59,65)(H2,61,62,67)/t49-,50+,51-,52-,55-/m0/s1
• InChIKey: UOOZRXJWWUBOMQ-ONJBJJICSA-N
• XLogP: 4.05
• TPSA: 235.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 50
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1233.98
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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 [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]morpholin-2-yl]methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]morpholin-2-yl]methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 177381206) is [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]morpholin-2-yl]methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]morpholin-2-yl]methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]morpholin-2-yl]methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC[C@H]1CN(C2CCN(c3nccs3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.

What is the InChIKey of [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]morpholin-2-yl]methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is UOOZRXJWWUBOMQ-ONJBJJICSA-N. The full InChI is InChI=1S/C57H93ClN6O17S2/c58-47-7-5-46(6-8-47)41-49-43-80-50(42-64(49)48-9-14-63(15-10-48)57-60-13-40-82-57)44-81-54(66)11-16-68-18-20-70-22-24-72-26-28-74-30-32-76-34-36-78-38-39-79-37-35-77-33-31-75-29-27-73-25-23-71-21-19-69-17-12-59-53(65)4-2-1-3-52-55-51(45-83-52)61-56(67)62-55/h5-8,13,40,48-52,55H,1-4,9-12,14-39,41-45H2,(H,59,65)(H2,61,62,67)/t49-,50+,51-,52-,55-/m0/s1.

What are the key properties of [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]morpholin-2-yl]methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]morpholin-2-yl]methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1233.98 g/mol, XLogP of 4.05, 50 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]morpholin-2-yl]methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 177381206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).