[4-[5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[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]propyl]carbamate

C47H56N6O9S — CID 53357158

About [4-[5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[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]propyl]carbamate

[4-[5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[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]propyl]carbamate (PubChem CID 53357158) has the molecular formula C47H56N6O9S and a molecular weight of 881.06 g/mol. Its IUPAC name is [4-[5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[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]propyl]carbamate.

Molecular Properties

• Compound Name: [4-[5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[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]propyl]carbamate
• PubChem CID: 53357158
• Molecular Formula: C47H56N6O9S
• Molecular Weight: 881.06 g/mol
• Exact Mass: 880.38
• IUPAC Name: [4-[5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[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]propyl]carbamate
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCOCCOCCOCCCNC(=O)OCc1ccc(C2=NOC(CN3C(=O)c4ccccc4C#Cc4ccccc43)C2)cc1
• InChI: InChI=1S/C47H56N6O9S/c54-43(14-6-5-13-42-44-40(32-63-42)50-46(56)51-44)48-21-7-23-58-25-27-60-28-26-59-24-8-22-49-47(57)61-31-33-15-17-35(18-16-33)39-29-37(62-52-39)30-53-41-12-4-2-10-36(41)20-19-34-9-1-3-11-38(34)45(53)55/h1-4,9-12,15-18,37,40,42,44H,5-8,13-14,21-32H2,(H,48,54)(H,49,57)(H2,50,51,56)/t37?,40-,42-,44-/m0/s1
• InChIKey: LKPOKZMRESCNOQ-RQPQLLDLSA-N
• XLogP: 5.14
• TPSA: 178.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.06
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[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]propyl]carbamate?

The IUPAC name of [4-[5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[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]propyl]carbamate (CID 53357158) is [4-[5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[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]propyl]carbamate.

What is the SMILES notation for [4-[5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[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]propyl]carbamate?

The canonical SMILES for [4-[5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[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]propyl]carbamate is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCOCCOCCOCCCNC(=O)OCc1ccc(C2=NOC(CN3C(=O)c4ccccc4C#Cc4ccccc43)C2)cc1.

What is the InChIKey of [4-[5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[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]propyl]carbamate?

The InChIKey is LKPOKZMRESCNOQ-RQPQLLDLSA-N. The full InChI is InChI=1S/C47H56N6O9S/c54-43(14-6-5-13-42-44-40(32-63-42)50-46(56)51-44)48-21-7-23-58-25-27-60-28-26-59-24-8-22-49-47(57)61-31-33-15-17-35(18-16-33)39-29-37(62-52-39)30-53-41-12-4-2-10-36(41)20-19-34-9-1-3-11-38(34)45(53)55/h1-4,9-12,15-18,37,40,42,44H,5-8,13-14,21-32H2,(H,48,54)(H,49,57)(H2,50,51,56)/t37?,40-,42-,44-/m0/s1.

What are the key properties of [4-[5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[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]propyl]carbamate?

[4-[5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[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]propyl]carbamate has a molecular weight of 881.06 g/mol, XLogP of 5.14, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[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]propyl]carbamate is sourced from PubChem (CID 53357158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).