2,2,2-trichloroethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C57H71Cl6F3N4O16SSi2 — CID 86676190

IUPAC2,2,2-trichloroethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCOc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(OS(=O)(=O)C(F)(F)F)C[C@H]5[C@H](O[Si](C)(C)C(C)(C)C)N6C(=O)OCC(Cl)(Cl)Cl)cc4N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3C2)cc1
InChIInChI=1S/C57H71Cl6F3N4O16SSi2/c1-53(2,3)88(10,11)85-49-41-23-34(33-17-19-35(77-7)20-18-33)29-67(41)47(71)37-25-43(78-8)45(27-39(37)69(49)51(73)82-31-55(58,59)60)80-21-15-14-16-22-81-46-28-40-38(26-44(46)79-9)48(72)68-30-36(84-87(75,76)57(64,65)66)24-42(68)50(86-89(12,13)54(4,5)6)70(40)52(74)83-32-56(61,62)63/h17-20,25-30,41-42,49-50H,14-16,21-24,31-32H2,1-13H3/t41-,42-,49-,50-/m0/s1
InChIKeyJDTWLAGLOHSYPU-VYUUOWPSSA-N
MW1426.16 g/mol
LogP14.87
Rot. Bonds20

About 2,2,2-trichloroethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

2,2,2-trichloroethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 86676190) has the molecular formula C57H71Cl6F3N4O16SSi2 and a molecular weight of 1426.16 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID86676190
Molecular FormulaC57H71Cl6F3N4O16SSi2
Molecular Weight1426.16 g/mol
Exact Mass1422.22
IUPAC Name2,2,2-trichloroethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCOc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(OS(=O)(=O)C(F)(F)F)C[C@H]5[C@H](O[Si](C)(C)C(C)(C)C)N6C(=O)OCC(Cl)(Cl)Cl)cc4N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3C2)cc1
InChIInChI=1S/C57H71Cl6F3N4O16SSi2/c1-53(2,3)88(10,11)85-49-41-23-34(33-17-19-35(77-7)20-18-33)29-67(41)47(71)37-25-43(78-8)45(27-39(37)69(49)51(73)82-31-55(58,59)60)80-21-15-14-16-22-81-46-28-40-38(26-44(46)79-9)48(72)68-30-36(84-87(75,76)57(64,65)66)24-42(68)50(86-89(12,13)54(4,5)6)70(40)52(74)83-32-56(61,62)63/h17-20,25-30,41-42,49-50H,14-16,21-24,31-32H2,1-13H3/t41-,42-,49-,50-/m0/s1
InChIKeyJDTWLAGLOHSYPU-VYUUOWPSSA-N
XLogP14.87
TPSA207.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001426.16
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2,2,2-trichloroethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 86676190) is 2,2,2-trichloroethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(OS(=O)(=O)C(F)(F)F)C[C@H]5[C@H](O[Si](C)(C)C(C)(C)C)N6C(=O)OCC(Cl)(Cl)Cl)cc4N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3C2)cc1.
What is the InChIKey of 2,2,2-trichloroethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is JDTWLAGLOHSYPU-VYUUOWPSSA-N. The full InChI is InChI=1S/C57H71Cl6F3N4O16SSi2/c1-53(2,3)88(10,11)85-49-41-23-34(33-17-19-35(77-7)20-18-33)29-67(41)47(71)37-25-43(78-8)45(27-39(37)69(49)51(73)82-31-55(58,59)60)80-21-15-14-16-22-81-46-28-40-38(26-44(46)79-9)48(72)68-30-36(84-87(75,76)57(64,65)66)24-42(68)50(86-89(12,13)54(4,5)6)70(40)52(74)83-32-56(61,62)63/h17-20,25-30,41-42,49-50H,14-16,21-24,31-32H2,1-13H3/t41-,42-,49-,50-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
2,2,2-trichloroethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1426.16 g/mol, XLogP of 14.87, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (6S,6aS)-3-[5-[[(6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 86676190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).