N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide

C42H56Cl2N8O9S — CID 121258881

About N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide

N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide (PubChem CID 121258881) has the molecular formula C42H56Cl2N8O9S and a molecular weight of 919.93 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
• PubChem CID: 121258881
• Molecular Formula: C42H56Cl2N8O9S
• Molecular Weight: 919.93 g/mol
• Exact Mass: 918.33
• IUPAC Name: N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
• SMILES: O=C(CCCC[C@H]1SCC2NC(=O)NC21)NCCOCCOCCOCCn1cc(C2(NC(=O)COc3ccc(Cl)cc3)CCC(NC(=O)COc3ccc(Cl)cc3)CC2)nn1
• InChI: InChI=1S/C42H56Cl2N8O9S/c43-29-5-9-32(10-6-29)60-26-38(54)46-31-13-15-42(16-14-31,49-39(55)27-61-33-11-7-30(44)8-12-33)36-25-52(51-50-36)18-20-58-22-24-59-23-21-57-19-17-45-37(53)4-2-1-3-35-40-34(28-62-35)47-41(56)48-40/h5-12,25,31,34-35,40H,1-4,13-24,26-28H2,(H,45,53)(H,46,54)(H,49,55)(H2,47,48,56)/t31?,34?,35-,40?,42?/m1/s1
• InChIKey: LAODTLXJYRGAPZ-NRPDIGOJSA-N
• XLogP: 4.01
• TPSA: 205.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.93
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?

The IUPAC name of N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide (CID 121258881) is N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide.

What is the SMILES notation for N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?

The canonical SMILES for N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide is O=C(CCCC[C@H]1SCC2NC(=O)NC21)NCCOCCOCCOCCn1cc(C2(NC(=O)COc3ccc(Cl)cc3)CCC(NC(=O)COc3ccc(Cl)cc3)CC2)nn1.

What is the InChIKey of N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?

The InChIKey is LAODTLXJYRGAPZ-NRPDIGOJSA-N. The full InChI is InChI=1S/C42H56Cl2N8O9S/c43-29-5-9-32(10-6-29)60-26-38(54)46-31-13-15-42(16-14-31,49-39(55)27-61-33-11-7-30(44)8-12-33)36-25-52(51-50-36)18-20-58-22-24-59-23-21-57-19-17-45-37(53)4-2-1-3-35-40-34(28-62-35)47-41(56)48-40/h5-12,25,31,34-35,40H,1-4,13-24,26-28H2,(H,45,53)(H,46,54)(H,49,55)(H2,47,48,56)/t31?,34?,35-,40?,42?/m1/s1.

What are the key properties of N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?

N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide has a molecular weight of 919.93 g/mol, XLogP of 4.01, 26 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide is sourced from PubChem (CID 121258881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).