5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-[4-[[2-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C50H79N11O7S — CID 172599716

About 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-[4-[[2-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-[4-[[2-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 172599716) has the molecular formula C50H79N11O7S and a molecular weight of 978.32 g/mol. Its IUPAC name is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-[4-[[2-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-[4-[[2-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 172599716
• Molecular Formula: C50H79N11O7S
• Molecular Weight: 978.32 g/mol
• Exact Mass: 977.59
• IUPAC Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-[4-[[2-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: COc1cc2c(NC3CCN(CCCc4cn(CCOCCOCCOCCNC(=O)CCCC[C@H]5SC[C@H]6NC(=O)N[C@H]65)nn4)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C50H79N11O7S/c1-64-43-33-40-41(34-44(43)68-26-10-22-59-19-7-8-20-59)53-48(37-11-3-2-4-12-37)56-49(40)52-38-16-23-60(24-17-38)21-9-13-39-35-61(58-57-39)25-28-66-30-32-67-31-29-65-27-18-51-46(62)15-6-5-14-45-47-42(36-69-45)54-50(63)55-47/h33-35,37-38,42,45,47H,2-32,36H2,1H3,(H,51,62)(H,52,53,56)(H2,54,55,63)/t42-,45-,47-/m1/s1
• InChIKey: QVLPTIRLXVAMKH-WFXOYDMLSA-N
• XLogP: 5.54
• TPSA: 191.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.32
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-[4-[[2-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-[4-[[2-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 172599716) is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-[4-[[2-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

What is the SMILES notation for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-[4-[[2-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The canonical SMILES for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-[4-[[2-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is COc1cc2c(NC3CCN(CCCc4cn(CCOCCOCCOCCNC(=O)CCCC[C@H]5SC[C@H]6NC(=O)N[C@H]65)nn4)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1.

What is the InChIKey of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-[4-[[2-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is QVLPTIRLXVAMKH-WFXOYDMLSA-N. The full InChI is InChI=1S/C50H79N11O7S/c1-64-43-33-40-41(34-44(43)68-26-10-22-59-19-7-8-20-59)53-48(37-11-3-2-4-12-37)56-49(40)52-38-16-23-60(24-17-38)21-9-13-39-35-61(58-57-39)25-28-66-30-32-67-31-29-65-27-18-51-46(62)15-6-5-14-45-47-42(36-69-45)54-50(63)55-47/h33-35,37-38,42,45,47H,2-32,36H2,1H3,(H,51,62)(H,52,53,56)(H2,54,55,63)/t42-,45-,47-/m1/s1.

What are the key properties of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-[4-[[2-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-[4-[[2-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 978.32 g/mol, XLogP of 5.54, 30 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-[4-[[2-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 172599716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).