[4-[5-[[(11Z)-6-oxobenzo[c][1]benzazocin-5-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[3-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]propyl]carbamate

C45H54N6O8S — CID 126495699

About [4-[5-[[(11Z)-6-oxobenzo[c][1]benzazocin-5-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[3-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]propyl]carbamate

[4-[5-[[(11Z)-6-oxobenzo[c][1]benzazocin-5-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[3-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]propyl]carbamate (PubChem CID 126495699) has the molecular formula C45H54N6O8S and a molecular weight of 839.03 g/mol. Its IUPAC name is [4-[5-[[(11Z)-6-oxobenzo[c][1]benzazocin-5-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[3-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]propyl]carbamate.

Molecular Properties

• Compound Name: [4-[5-[[(11Z)-6-oxobenzo[c][1]benzazocin-5-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[3-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]propyl]carbamate
• PubChem CID: 126495699
• Molecular Formula: C45H54N6O8S
• Molecular Weight: 839.03 g/mol
• Exact Mass: 838.37
• IUPAC Name: [4-[5-[[(11Z)-6-oxobenzo[c][1]benzazocin-5-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[3-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]propyl]carbamate
• SMILES: O=C(CCCCC1SC[C@@H]2NC(=O)N[C@H]12)NCCCOCCOCCCNC(=O)OCc1ccc(C2=NOC(CN3C(=O)c4ccccc4/C=C\c4ccccc43)C2)cc1
• InChI: InChI=1S/C45H54N6O8S/c52-41(14-6-5-13-40-42-38(30-60-40)48-44(54)49-42)46-21-7-23-56-25-26-57-24-8-22-47-45(55)58-29-31-15-17-33(18-16-31)37-27-35(59-50-37)28-51-39-12-4-2-10-34(39)20-19-32-9-1-3-11-36(32)43(51)53/h1-4,9-12,15-20,35,38,40,42H,5-8,13-14,21-30H2,(H,46,52)(H,47,55)(H2,48,49,54)/b20-19-/t35?,38-,40?,42-/m0/s1
• InChIKey: LTTXPSWSQSALQF-RLLLXANDSA-N
• XLogP: 5.89
• TPSA: 168.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.03
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[(11Z)-6-oxobenzo[c][1]benzazocin-5-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[3-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]propyl]carbamate?

The IUPAC name of [4-[5-[[(11Z)-6-oxobenzo[c][1]benzazocin-5-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[3-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]propyl]carbamate (CID 126495699) is [4-[5-[[(11Z)-6-oxobenzo[c][1]benzazocin-5-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[3-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]propyl]carbamate.

What is the SMILES notation for [4-[5-[[(11Z)-6-oxobenzo[c][1]benzazocin-5-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[3-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]propyl]carbamate?

The canonical SMILES for [4-[5-[[(11Z)-6-oxobenzo[c][1]benzazocin-5-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[3-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]propyl]carbamate is O=C(CCCCC1SC[C@@H]2NC(=O)N[C@H]12)NCCCOCCOCCCNC(=O)OCc1ccc(C2=NOC(CN3C(=O)c4ccccc4/C=C\c4ccccc43)C2)cc1.

What is the InChIKey of [4-[5-[[(11Z)-6-oxobenzo[c][1]benzazocin-5-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[3-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]propyl]carbamate?

The InChIKey is LTTXPSWSQSALQF-RLLLXANDSA-N. The full InChI is InChI=1S/C45H54N6O8S/c52-41(14-6-5-13-40-42-38(30-60-40)48-44(54)49-42)46-21-7-23-56-25-26-57-24-8-22-47-45(55)58-29-31-15-17-33(18-16-31)37-27-35(59-50-37)28-51-39-12-4-2-10-34(39)20-19-32-9-1-3-11-36(32)43(51)53/h1-4,9-12,15-20,35,38,40,42H,5-8,13-14,21-30H2,(H,46,52)(H,47,55)(H2,48,49,54)/b20-19-/t35?,38-,40?,42-/m0/s1.

What are the key properties of [4-[5-[[(11Z)-6-oxobenzo[c][1]benzazocin-5-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[3-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]propyl]carbamate?

[4-[5-[[(11Z)-6-oxobenzo[c][1]benzazocin-5-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[3-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]propyl]carbamate has a molecular weight of 839.03 g/mol, XLogP of 5.89, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[[(11Z)-6-oxobenzo[c][1]benzazocin-5-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[3-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]propyl]carbamate is sourced from PubChem (CID 126495699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).