tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C74H112N8O18Si2 — CID 140717873

About tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 140717873) has the molecular formula C74H112N8O18Si2 and a molecular weight of 1457.92 g/mol. Its IUPAC name is tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 140717873
• Molecular Formula: C74H112N8O18Si2
• Molecular Weight: 1457.92 g/mol
• Exact Mass: 1456.76
• IUPAC Name: tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3C=C(C)C[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)N4C(=O)OC(C)(C)C)cc(-c3cn(CCOCCOCCOCCOCCOCCOCCN)nn3)c1)N(C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(C)=CN1C2=O
• InChI: InChI=1S/C74H112N8O18Si2/c1-49-35-59-67(99-101(17,18)73(9,10)11)81(69(85)97-71(3,4)5)57-42-63(61(87-15)40-54(57)65(83)79(59)44-49)95-47-51-37-52(39-53(38-51)56-46-78(77-76-56)22-24-90-26-28-92-30-32-94-34-33-93-31-29-91-27-25-89-23-21-75)48-96-64-43-58-55(41-62(64)88-16)66(84)80-45-50(2)36-60(80)68(100-102(19,20)74(12,13)14)82(58)70(86)98-72(6,7)8/h37-46,59-60,67-68H,21-36,47-48,75H2,1-20H3/t59-,60-,67-,68-/m0/s1
• InChIKey: KERBPWBPWBTGPU-FOGRQBJSSA-N
• XLogP: 12.62
• TPSA: 267.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1457.92
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 140717873) is tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3C=C(C)C[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)N4C(=O)OC(C)(C)C)cc(-c3cn(CCOCCOCCOCCOCCOCCOCCN)nn3)c1)N(C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(C)=CN1C2=O.

What is the InChIKey of tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is KERBPWBPWBTGPU-FOGRQBJSSA-N. The full InChI is InChI=1S/C74H112N8O18Si2/c1-49-35-59-67(99-101(17,18)73(9,10)11)81(69(85)97-71(3,4)5)57-42-63(61(87-15)40-54(57)65(83)79(59)44-49)95-47-51-37-52(39-53(38-51)56-46-78(77-76-56)22-24-90-26-28-92-30-32-94-34-33-93-31-29-91-27-25-89-23-21-75)48-96-64-43-58-55(41-62(64)88-16)66(84)80-45-50(2)36-60(80)68(100-102(19,20)74(12,13)14)82(58)70(86)98-72(6,7)8/h37-46,59-60,67-68H,21-36,47-48,75H2,1-20H3/t59-,60-,67-,68-/m0/s1.

What are the key properties of tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1457.92 g/mol, XLogP of 12.62, 33 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[1-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 140717873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).