tert-butyl (6S,6aS)-3-[[3-[[(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-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C74H99N9O20 — CID 129131770

About tert-butyl (6S,6aS)-3-[[3-[[(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-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-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)-3-[[3-[[(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-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-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 129131770) has the molecular formula C74H99N9O20 and a molecular weight of 1434.65 g/mol. Its IUPAC name is tert-butyl (6S,6aS)-3-[[3-[[(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-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-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)-3-[[3-[[(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-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-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: 129131770
• Molecular Formula: C74H99N9O20
• Molecular Weight: 1434.65 g/mol
• Exact Mass: 1433.70
• IUPAC Name: tert-butyl (6S,6aS)-3-[[3-[[(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-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3CCC[C@H]3[C@H](OC3CCCCO3)N4C(=O)OC(C)(C)C)cc(-c3cn(CCOCCOCCOCCNC(=O)CCCCCN4C(=O)C=CC4=O)nn3)c1)N(C(=O)OC(C)(C)C)C(OC1CCCCO1)[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C74H99N9O20/c1-73(2,3)102-71(89)82-56-43-60(58(91-7)41-51(56)67(87)79-27-16-18-54(79)69(82)100-65-21-11-14-30-96-65)98-46-48-38-49(40-50(39-48)53-45-78(77-76-53)29-33-94-35-37-95-36-34-93-32-25-75-62(84)20-10-9-13-26-81-63(85)23-24-64(81)86)47-99-61-44-57-52(42-59(61)92-8)68(88)80-28-17-19-55(80)70(101-66-22-12-15-31-97-66)83(57)72(90)103-74(4,5)6/h23-24,38-45,54-55,65-66,69-70H,9-22,25-37,46-47H2,1-8H3,(H,75,84)/t54-,55-,65?,66?,69-,70?/m0/s1
• InChIKey: INYJTVVVJURBMF-XPQQEZCBSA-N
• XLogP: 9.23
• TPSA: 298.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1434.65
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,6aS)-3-[[3-[[(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-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-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)-3-[[3-[[(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-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 129131770) is tert-butyl (6S,6aS)-3-[[3-[[(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-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-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)-3-[[3-[[(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-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-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)-3-[[3-[[(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-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3CCC[C@H]3[C@H](OC3CCCCO3)N4C(=O)OC(C)(C)C)cc(-c3cn(CCOCCOCCOCCNC(=O)CCCCCN4C(=O)C=CC4=O)nn3)c1)N(C(=O)OC(C)(C)C)C(OC1CCCCO1)[C@@H]1CCCN1C2=O.

What is the InChIKey of tert-butyl (6S,6aS)-3-[[3-[[(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-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-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 INYJTVVVJURBMF-XPQQEZCBSA-N. The full InChI is InChI=1S/C74H99N9O20/c1-73(2,3)102-71(89)82-56-43-60(58(91-7)41-51(56)67(87)79-27-16-18-54(79)69(82)100-65-21-11-14-30-96-65)98-46-48-38-49(40-50(39-48)53-45-78(77-76-53)29-33-94-35-37-95-36-34-93-32-25-75-62(84)20-10-9-13-26-81-63(85)23-24-64(81)86)47-99-61-44-57-52(42-59(61)92-8)68(88)80-28-17-19-55(80)70(101-66-22-12-15-31-97-66)83(57)72(90)103-74(4,5)6/h23-24,38-45,54-55,65-66,69-70H,9-22,25-37,46-47H2,1-8H3,(H,75,84)/t54-,55-,65?,66?,69-,70?/m0/s1.

What are the key properties of tert-butyl (6S,6aS)-3-[[3-[[(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-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-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)-3-[[3-[[(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-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-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 1434.65 g/mol, XLogP of 9.23, 31 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S,6aS)-3-[[3-[[(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-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-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 129131770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).