tert-butyl (6S,6aS)-7-[9-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]nonoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C55H80N4O14 — CID 87203767

About tert-butyl (6S,6aS)-7-[9-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]nonoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

tert-butyl (6S,6aS)-7-[9-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]nonoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 87203767) has the molecular formula C55H80N4O14 and a molecular weight of 1021.26 g/mol. Its IUPAC name is tert-butyl (6S,6aS)-7-[9-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]nonoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S,6aS)-7-[9-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]nonoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 87203767
• Molecular Formula: C55H80N4O14
• Molecular Weight: 1021.26 g/mol
• Exact Mass: 1020.57
• IUPAC Name: tert-butyl (6S,6aS)-7-[9-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]nonoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COc1ccc2c(c1)C(=O)N1CCC(OCCCCCCCCCOC3CCN4C(=O)c5cc(OC)ccc5N(C(=O)OC(C)(C)C)[C@@H](OC5CCCCO5)[C@H]34)[C@H]1[C@H](OC1CCCCO1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C55H80N4O14/c1-54(2,3)72-52(62)58-40-24-22-36(64-7)34-38(40)48(60)56-28-26-42(46(56)50(58)70-44-20-14-18-32-68-44)66-30-16-12-10-9-11-13-17-31-67-43-27-29-57-47(43)51(71-45-21-15-19-33-69-45)59(53(63)73-55(4,5)6)41-25-23-37(65-8)35-39(41)49(57)61/h22-25,34-35,42-47,50-51H,9-21,26-33H2,1-8H3/t42?,43?,44?,45?,46-,47-,50-,51-/m0/s1
• InChIKey: ZQDMGAJLGCLPQY-CFXICOEHSA-N
• XLogP: 9.58
• TPSA: 173.54 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.26
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,6aS)-7-[9-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]nonoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of tert-butyl (6S,6aS)-7-[9-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]nonoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 87203767) is tert-butyl (6S,6aS)-7-[9-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]nonoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for tert-butyl (6S,6aS)-7-[9-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]nonoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for tert-butyl (6S,6aS)-7-[9-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]nonoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1ccc2c(c1)C(=O)N1CCC(OCCCCCCCCCOC3CCN4C(=O)c5cc(OC)ccc5N(C(=O)OC(C)(C)C)[C@@H](OC5CCCCO5)[C@H]34)[C@H]1[C@H](OC1CCCCO1)N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (6S,6aS)-7-[9-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]nonoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is ZQDMGAJLGCLPQY-CFXICOEHSA-N. The full InChI is InChI=1S/C55H80N4O14/c1-54(2,3)72-52(62)58-40-24-22-36(64-7)34-38(40)48(60)56-28-26-42(46(56)50(58)70-44-20-14-18-32-68-44)66-30-16-12-10-9-11-13-17-31-67-43-27-29-57-47(43)51(71-45-21-15-19-33-69-45)59(53(63)73-55(4,5)6)41-25-23-37(65-8)35-39(41)49(57)61/h22-25,34-35,42-47,50-51H,9-21,26-33H2,1-8H3/t42?,43?,44?,45?,46-,47-,50-,51-/m0/s1.

What are the key properties of tert-butyl (6S,6aS)-7-[9-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]nonoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

tert-butyl (6S,6aS)-7-[9-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]nonoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1021.26 g/mol, XLogP of 9.58, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S,6aS)-7-[9-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]nonoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 87203767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).